4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane

C361H244S12 — CID 157224835

IUPAC4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane
SMILESC.CC1(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccc(-c7ccccc7)cc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-1.CC1(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccccc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-1.Cc1ccc(C2(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1.c1ccc(C2(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccccc3)(c3ccccc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1
InChIInChI=1S/C105H72S3.C99H60S3.C87H60S3.C69H48S3.CH4/c1-61-28-43-70(44-29-61)103(71-45-30-62(2)31-46-71)88-55-40-67(76-19-13-22-82-79-16-7-10-25-91(79)106-100(76)82)58-85(88)94-97(103)95-86-59-68(77-20-14-23-83-80-17-8-11-26-92(80)107-101(77)83)41-56-89(86)104(72-47-32-63(3)33-48-72,73-49-34-64(4)35-50-73)99(95)96-87-60-69(78-21-15-24-84-81-18-9-12-27-93(81)108-102(78)84)42-57-90(87)105(98(94)96,74-51-36-65(5)37-52-74)75-53-38-66(6)39-54-75;1-7-28-64(29-8-1)97(65-30-9-2-10-31-65)82-55-52-61(70-43-25-46-76-73-40-19-22-49-85(73)100-94(70)76)58-79(82)88-91(97)89-80-59-62(71-44-26-47-77-74-41-20-23-50-86(74)101-95(71)77)53-56-83(80)98(66-32-11-3-12-33-66,67-34-13-4-14-35-67)93(89)90-81-60-63(72-45-27-48-78-75-42-21-24-51-87(75)102-96(72)78)54-57-84(81)99(92(88)90,68-36-15-5-16-37-68)69-38-17-6-18-39-69;1-85(2)70-31-22-55(58-28-37-76-64(43-58)61-40-52(25-34-73(61)88-76)49-16-10-7-11-17-49)46-67(70)79-82(85)80-68-47-56(59-29-38-77-65(44-59)62-41-53(26-35-74(62)89-77)50-18-12-8-13-19-50)23-32-71(68)86(3,4)84(80)81-69-48-57(24-33-72(69)87(5,6)83(79)81)60-30-39-78-66(45-60)63-42-54(27-36-75(63)90-78)51-20-14-9-15-21-51;1-67(2)52-25-19-37(40-22-28-58-46(31-40)43-13-7-10-16-55(43)70-58)34-49(52)61-64(67)62-50-35-38(41-23-29-59-47(32-41)44-14-8-11-17-56(44)71-59)20-26-53(50)68(3,4)66(62)63-51-36-39(21-27-54(51)69(5,6)65(61)63)42-24-30-60-48(33-42)45-15-9-12-18-57(45)72-60;/h7-60H,1-6H3;1-60H;7-48H,1-6H3;7-36H,1-6H3;1H4
InChIKeyATKOJMGCPAGWQN-UHFFFAOYSA-N
MW4966.73 g/mol
LogP102.67
Rot. Bonds27

About 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane

4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane (PubChem CID 157224835) has the molecular formula C361H244S12 and a molecular weight of 4966.73 g/mol. Its IUPAC name is 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane.

Molecular Properties

Compound Name4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane
PubChem CID157224835
Molecular FormulaC361H244S12
Molecular Weight4966.73 g/mol
Exact Mass4961.57
IUPAC Name4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane
SMILESC.CC1(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccc(-c7ccccc7)cc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-1.CC1(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccccc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-1.Cc1ccc(C2(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1.c1ccc(C2(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccccc3)(c3ccccc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1
InChIInChI=1S/C105H72S3.C99H60S3.C87H60S3.C69H48S3.CH4/c1-61-28-43-70(44-29-61)103(71-45-30-62(2)31-46-71)88-55-40-67(76-19-13-22-82-79-16-7-10-25-91(79)106-100(76)82)58-85(88)94-97(103)95-86-59-68(77-20-14-23-83-80-17-8-11-26-92(80)107-101(77)83)41-56-89(86)104(72-47-32-63(3)33-48-72,73-49-34-64(4)35-50-73)99(95)96-87-60-69(78-21-15-24-84-81-18-9-12-27-93(81)108-102(78)84)42-57-90(87)105(98(94)96,74-51-36-65(5)37-52-74)75-53-38-66(6)39-54-75;1-7-28-64(29-8-1)97(65-30-9-2-10-31-65)82-55-52-61(70-43-25-46-76-73-40-19-22-49-85(73)100-94(70)76)58-79(82)88-91(97)89-80-59-62(71-44-26-47-77-74-41-20-23-50-86(74)101-95(71)77)53-56-83(80)98(66-32-11-3-12-33-66,67-34-13-4-14-35-67)93(89)90-81-60-63(72-45-27-48-78-75-42-21-24-51-87(75)102-96(72)78)54-57-84(81)99(92(88)90,68-36-15-5-16-37-68)69-38-17-6-18-39-69;1-85(2)70-31-22-55(58-28-37-76-64(43-58)61-40-52(25-34-73(61)88-76)49-16-10-7-11-17-49)46-67(70)79-82(85)80-68-47-56(59-29-38-77-65(44-59)62-41-53(26-35-74(62)89-77)50-18-12-8-13-19-50)23-32-71(68)86(3,4)84(80)81-69-48-57(24-33-72(69)87(5,6)83(79)81)60-30-39-78-66(45-60)63-42-54(27-36-75(63)90-78)51-20-14-9-15-21-51;1-67(2)52-25-19-37(40-22-28-58-46(31-40)43-13-7-10-16-55(43)70-58)34-49(52)61-64(67)62-50-35-38(41-23-29-59-47(32-41)44-14-8-11-17-56(44)71-59)20-26-53(50)68(3,4)66(62)63-51-36-39(21-27-54(51)69(5,6)65(61)63)42-24-30-60-48(33-42)45-15-9-12-18-57(45)72-60;/h7-60H,1-6H3;1-60H;7-48H,1-6H3;7-36H,1-6H3;1H4
InChIKeyATKOJMGCPAGWQN-UHFFFAOYSA-N
XLogP102.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms373
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004966.73
LogP ≤ 5102.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane with MolForge

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Related Compounds

6-[14-dibenzothiophen-4-yl-9,9,18,18,27,27-hexamethyl-23-(8-phenyldibenzothiophen-4-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-2-phenyldibenzothiophene
CID 126608487
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenylfluoren-3-amine
CID 121425102
4-[3-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]dibenzothiophene;16,16-dimethyl-20-[3-[3-(3-phenylphenyl)phenyl]phenyl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;16,16-dimethyl-20-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 160676087
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;2-methyl-8-phenyldibenzothiophene;4-(2-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 161498308
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424569
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
4-[4-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]phenyl]dibenzothiophene
CID 66686478
2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(2-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene
CID 161143963
2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
CID 118507891
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297

Frequently Asked Questions

What is the IUPAC name of 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane?
The IUPAC name of 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane (CID 157224835) is 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane.
What is the SMILES notation for 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane?
The canonical SMILES for 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane is C.CC1(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccc(-c7ccccc7)cc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc2-1.CC1(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(-c4ccc5sc6ccccc6c5c4)cc2-3)C(C)(C)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2-1.Cc1ccc(C2(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1.c1ccc(C2(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3c2c2c(c4c3C(c3ccccc3)(c3ccccc3)c3ccc(-c5cccc6c5sc5ccccc56)cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3-2)cc1.
What is the InChIKey of 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane?
The InChIKey is ATKOJMGCPAGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H72S3.C99H60S3.C87H60S3.C69H48S3.CH4/c1-61-28-43-70(44-29-61)103(71-45-30-62(2)31-46-71)88-55-40-67(76-19-13-22-82-79-16-7-10-25-91(79)106-100(76)82)58-85(88)94-97(103)95-86-59-68(77-20-14-23-83-80-17-8-11-26-92(80)107-101(77)83)41-56-89(86)104(72-47-32-63(3)33-48-72,73-49-34-64(4)35-50-73)99(95)96-87-60-69(78-21-15-24-84-81-18-9-12-27-93(81)108-102(78)84)42-57-90(87)105(98(94)96,74-51-36-65(5)37-52-74)75-53-38-66(6)39-54-75;1-7-28-64(29-8-1)97(65-30-9-2-10-31-65)82-55-52-61(70-43-25-46-76-73-40-19-22-49-85(73)100-94(70)76)58-79(82)88-91(97)89-80-59-62(71-44-26-47-77-74-41-20-23-50-86(74)101-95(71)77)53-56-83(80)98(66-32-11-3-12-33-66,67-34-13-4-14-35-67)93(89)90-81-60-63(72-45-27-48-78-75-42-21-24-51-87(75)102-96(72)78)54-57-84(81)99(92(88)90,68-36-15-5-16-37-68)69-38-17-6-18-39-69;1-85(2)70-31-22-55(58-28-37-76-64(43-58)61-40-52(25-34-73(61)88-76)49-16-10-7-11-17-49)46-67(70)79-82(85)80-68-47-56(59-29-38-77-65(44-59)62-41-53(26-35-74(62)89-77)50-18-12-8-13-19-50)23-32-71(68)86(3,4)84(80)81-69-48-57(24-33-72(69)87(5,6)83(79)81)60-30-39-78-66(45-60)63-42-54(27-36-75(63)90-78)51-20-14-9-15-21-51;1-67(2)52-25-19-37(40-22-28-58-46(31-40)43-13-7-10-16-55(43)70-58)34-49(52)61-64(67)62-50-35-38(41-23-29-59-47(32-41)44-14-8-11-17-56(44)71-59)20-26-53(50)68(3,4)66(62)63-51-36-39(21-27-54(51)69(5,6)65(61)63)42-24-30-60-48(33-42)45-15-9-12-18-57(45)72-60;/h7-60H,1-6H3;1-60H;7-48H,1-6H3;7-36H,1-6H3;1H4.
What are the key properties of 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane?
4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane has a molecular weight of 4966.73 g/mol, XLogP of 102.67, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis-phenyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[14,23-di(dibenzothiophen-2-yl)-9,9,18,18,27,27-hexamethyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene;2-[9,9,18,18,27,27-hexamethyl-14,23-bis(8-phenyldibenzothiophen-2-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-8-phenyldibenzothiophene;methane is sourced from PubChem (CID 157224835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).