5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane

C350H302S6 — CID 163559242

IUPAC5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)=C3)C=C2c2c1c1sc3ccccc3c1c1ccccc21.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)=C3)C=C2c2c1ccc1c2ccc2c3ccccc3sc12.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)c3)C=C2c2c1c1c3c(sc1c1ccccc21)CCC=C3.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(C5=CC=C6C=CCCC6C5)c5ccccc45)c3)C=C2c2c1ccc1cc3sc4ccccc4c3cc21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)cc2-c2c1ccc1c2ccc2sc3ccccc3c21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(C5=CC=C6C=CC=CC6C5)c5ccccc45)c3)cc2-c2c1ccc1cc3c4c(sc3cc21)C=CCC4
InChIInChI=1S/2C55H42S.C55H40S.C55H42S.C55H40S.C55H36S.10C2H6/c1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)54-52(53(51)55)45-24-11-12-25-48(45)56-54)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)52-45-24-11-12-25-48(45)56-54(52)53(51)55)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)48-28-24-36(32-47(48)53-44-25-26-45-39-16-9-10-21-50(39)56-54(45)46(44)27-29-49(53)55)35-14-11-15-37(31-35)51-40-17-5-7-19-42(40)52(43-20-8-6-18-41(43)51)38-23-22-33-12-3-4-13-34(33)30-38;1-55(2)48-26-24-36(30-47(48)54-45-32-46-40-16-9-10-21-50(40)56-51(46)31-37(45)25-27-49(54)55)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)48-26-24-36(30-47(48)54-45-32-51-46(31-37(45)25-27-49(54)55)40-16-9-10-21-50(40)56-51)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)47-27-24-36(32-46(47)53-43-26-29-50-54(44(43)25-28-48(53)55)45-20-9-10-21-49(45)56-50)35-14-11-15-37(31-35)51-39-16-5-7-18-41(39)52(42-19-8-6-17-40(42)51)38-23-22-33-12-3-4-13-34(33)30-38;10*1-2/h3,5-11,13-14,16-24,26-27,29-32,36H,4,12,15,25,28H2,1-2H3;3,5-12,14,16,18-27,29-32,36H,4,13,15,17,28H2,1-2H3;3-10,12-14,16-23,25-32,36H,11,15,24H2,1-2H3;3,5-12,14-23,25-27,29-32,34,36H,4,13,24,28H2,1-2H3;3-8,10-15,17-27,29-32,34H,9,16,28H2,1-2H3;3-32H,1-2H3;10*1-2H3
InChIKeyFPUAKYKOFLEHLO-UHFFFAOYSA-N
MW4700.67 g/mol
LogP104.03
Rot. Bonds18

About 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane

5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane (PubChem CID 163559242) has the molecular formula C350H302S6 and a molecular weight of 4700.67 g/mol. Its IUPAC name is 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane.

Molecular Properties

Compound Name5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane
PubChem CID163559242
Molecular FormulaC350H302S6
Molecular Weight4700.67 g/mol
Exact Mass4696.20
IUPAC Name5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)=C3)C=C2c2c1c1sc3ccccc3c1c1ccccc21.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)=C3)C=C2c2c1ccc1c2ccc2c3ccccc3sc12.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)c3)C=C2c2c1c1c3c(sc1c1ccccc21)CCC=C3.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(C5=CC=C6C=CCCC6C5)c5ccccc45)c3)C=C2c2c1ccc1cc3sc4ccccc4c3cc21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)cc2-c2c1ccc1c2ccc2sc3ccccc3c21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(C5=CC=C6C=CC=CC6C5)c5ccccc45)c3)cc2-c2c1ccc1cc3c4c(sc3cc21)C=CCC4
InChIInChI=1S/2C55H42S.C55H40S.C55H42S.C55H40S.C55H36S.10C2H6/c1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)54-52(53(51)55)45-24-11-12-25-48(45)56-54)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)52-45-24-11-12-25-48(45)56-54(52)53(51)55)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)48-28-24-36(32-47(48)53-44-25-26-45-39-16-9-10-21-50(39)56-54(45)46(44)27-29-49(53)55)35-14-11-15-37(31-35)51-40-17-5-7-19-42(40)52(43-20-8-6-18-41(43)51)38-23-22-33-12-3-4-13-34(33)30-38;1-55(2)48-26-24-36(30-47(48)54-45-32-46-40-16-9-10-21-50(40)56-51(46)31-37(45)25-27-49(54)55)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)48-26-24-36(30-47(48)54-45-32-51-46(31-37(45)25-27-49(54)55)40-16-9-10-21-50(40)56-51)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)47-27-24-36(32-46(47)53-43-26-29-50-54(44(43)25-28-48(53)55)45-20-9-10-21-49(45)56-50)35-14-11-15-37(31-35)51-39-16-5-7-18-41(39)52(42-19-8-6-17-40(42)51)38-23-22-33-12-3-4-13-34(33)30-38;10*1-2/h3,5-11,13-14,16-24,26-27,29-32,36H,4,12,15,25,28H2,1-2H3;3,5-12,14,16,18-27,29-32,36H,4,13,15,17,28H2,1-2H3;3-10,12-14,16-23,25-32,36H,11,15,24H2,1-2H3;3,5-12,14-23,25-27,29-32,34,36H,4,13,24,28H2,1-2H3;3-8,10-15,17-27,29-32,34H,9,16,28H2,1-2H3;3-32H,1-2H3;10*1-2H3
InChIKeyFPUAKYKOFLEHLO-UHFFFAOYSA-N
XLogP104.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms356
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004700.67
LogP ≤ 5104.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane with MolForge

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What is the IUPAC name of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane?
The IUPAC name of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane (CID 163559242) is 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane.
What is the SMILES notation for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane?
The canonical SMILES for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)=C3)C=C2c2c1c1sc3ccccc3c1c1ccccc21.CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)=C3)C=C2c2c1ccc1c2ccc2c3ccccc3sc12.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)CCC=C6)c5ccccc45)c3)C=C2c2c1c1c3c(sc1c1ccccc21)CCC=C3.CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(C5=CC=C6C=CCCC6C5)c5ccccc45)c3)C=C2c2c1ccc1cc3sc4ccccc4c3cc21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)cc2-c2c1ccc1c2ccc2sc3ccccc3c21.CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(C5=CC=C6C=CC=CC6C5)c5ccccc45)c3)cc2-c2c1ccc1cc3c4c(sc3cc21)C=CCC4.
What is the InChIKey of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane?
The InChIKey is FPUAKYKOFLEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H42S.C55H40S.C55H42S.C55H40S.C55H36S.10C2H6/c1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)54-52(53(51)55)45-24-11-12-25-48(45)56-54)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)47-29-28-36(32-46(47)51-43-22-9-10-23-44(43)52-45-24-11-12-25-48(45)56-54(52)53(51)55)35-16-13-17-37(31-35)49-39-18-5-7-20-41(39)50(42-21-8-6-19-40(42)49)38-27-26-33-14-3-4-15-34(33)30-38;1-55(2)48-28-24-36(32-47(48)53-44-25-26-45-39-16-9-10-21-50(39)56-54(45)46(44)27-29-49(53)55)35-14-11-15-37(31-35)51-40-17-5-7-19-42(40)52(43-20-8-6-18-41(43)51)38-23-22-33-12-3-4-13-34(33)30-38;1-55(2)48-26-24-36(30-47(48)54-45-32-46-40-16-9-10-21-50(40)56-51(46)31-37(45)25-27-49(54)55)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)48-26-24-36(30-47(48)54-45-32-51-46(31-37(45)25-27-49(54)55)40-16-9-10-21-50(40)56-51)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39;1-55(2)47-27-24-36(32-46(47)53-43-26-29-50-54(44(43)25-28-48(53)55)45-20-9-10-21-49(45)56-50)35-14-11-15-37(31-35)51-39-16-5-7-18-41(39)52(42-19-8-6-17-40(42)51)38-23-22-33-12-3-4-13-34(33)30-38;10*1-2/h3,5-11,13-14,16-24,26-27,29-32,36H,4,12,15,25,28H2,1-2H3;3,5-12,14,16,18-27,29-32,36H,4,13,15,17,28H2,1-2H3;3-10,12-14,16-23,25-32,36H,11,15,24H2,1-2H3;3,5-12,14-23,25-27,29-32,34,36H,4,13,24,28H2,1-2H3;3-8,10-15,17-27,29-32,34H,9,16,28H2,1-2H3;3-32H,1-2H3;10*1-2H3.
What are the key properties of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane?
5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane has a molecular weight of 4700.67 g/mol, XLogP of 104.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene;5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene;20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene;20-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,22-nonaene;9,9-dimethyl-5-[5-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,7,11,14(22),16,18,20,23-decaene;21,21-dimethyl-17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene;ethane is sourced from PubChem (CID 163559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).