4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene

C56H48S — CID 130225791

IUPAC4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
SMILESC/C=c1/c(-c2ccc(-c3ccc4c(c3)-c3c(c5c(C)c(/C=C\CC)sc5c5ccccc35)C4(C)C)cc2)ccccccc(-c2cccc3ccccc23)/c1=C/C
InChIInChI=1S/C56H48S/c1-7-10-28-51-36(4)52-54-53(47-25-17-18-26-48(47)55(52)57-51)49-35-40(33-34-50(49)56(54,5)6)37-29-31-39(32-30-37)43-22-13-11-12-14-24-45(42(9-3)41(43)8-2)46-27-19-21-38-20-15-16-23-44(38)46/h8-35H,7H2,1-6H3/b13-11-,14-12+,28-10-,41-8+,42-9+,43-22-,45-24+
InChIKeyCISWMZJYCUAXPK-XDQXGGOYSA-N
MW753.07 g/mol
LogP14.97
Rot. Bonds5

About 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene

4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene (PubChem CID 130225791) has the molecular formula C56H48S and a molecular weight of 753.07 g/mol. Its IUPAC name is 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
PubChem CID130225791
Molecular FormulaC56H48S
Molecular Weight753.07 g/mol
Exact Mass752.35
IUPAC Name4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
SMILESC/C=c1/c(-c2ccc(-c3ccc4c(c3)-c3c(c5c(C)c(/C=C\CC)sc5c5ccccc35)C4(C)C)cc2)ccccccc(-c2cccc3ccccc23)/c1=C/C
InChIInChI=1S/C56H48S/c1-7-10-28-51-36(4)52-54-53(47-25-17-18-26-48(47)55(52)57-51)49-35-40(33-34-50(49)56(54,5)6)37-29-31-39(32-30-37)43-22-13-11-12-14-24-45(42(9-3)41(43)8-2)46-27-19-21-38-20-15-16-23-44(38)46/h8-35H,7H2,1-6H3/b13-11-,14-12+,28-10-,41-8+,42-9+,43-22-,45-24+
InChIKeyCISWMZJYCUAXPK-XDQXGGOYSA-N
XLogP14.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.07
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

21,21-dimethyl-17-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724624
20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 130212078
15,15-dimethyl-19-[4-(5-naphthalen-1-ylbenzo[10]annulen-12-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130212226
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189757
4-[10-(11,11-dimethylbenzo[b]fluoren-3-yl)anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 160549896
21,21-dimethyl-17-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724532
11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
6,6,16,16-tetramethyl-23-naphthalen-1-yl-10-phenyloctacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7(12),8,10,13,18,20,22,24,26(30),27-tetradecaene
CID 58261530
21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724573
11,11-dimethyl-8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene;11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 163751276
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
23,23-dimethyl-19-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 164704393

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene?
The IUPAC name of 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene (CID 130225791) is 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene.
What is the SMILES notation for 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene?
The canonical SMILES for 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene is C/C=c1/c(-c2ccc(-c3ccc4c(c3)-c3c(c5c(C)c(/C=C\CC)sc5c5ccccc35)C4(C)C)cc2)ccccccc(-c2cccc3ccccc23)/c1=C/C.
What is the InChIKey of 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene?
The InChIKey is CISWMZJYCUAXPK-XDQXGGOYSA-N. The full InChI is InChI=1S/C56H48S/c1-7-10-28-51-36(4)52-54-53(47-25-17-18-26-48(47)55(52)57-51)49-35-40(33-34-50(49)56(54,5)6)37-29-31-39(32-30-37)43-22-13-11-12-14-24-45(42(9-3)41(43)8-2)46-27-19-21-38-20-15-16-23-44(38)46/h8-35H,7H2,1-6H3/b13-11-,14-12+,28-10-,41-8+,42-9+,43-22-,45-24+.
What are the key properties of 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene?
4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene has a molecular weight of 753.07 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-1-enyl]-16-[4-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]phenyl]-3,20,20-trimethyl-5-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 130225791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).