3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile

C56H28N6S — CID 138690738

IUPAC3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1
InChIInChI=1S/C56H28N6S/c57-29-46-48(31-59)55(61-51-20-18-36(33-10-3-1-4-11-33)25-42(51)43-26-37(19-21-52(43)61)34-12-5-2-6-13-34)49(32-60)47(30-58)53(46)38-15-9-14-35(24-38)39-27-44-40-16-7-8-17-50(40)62-54(44)45(28-39)41-22-23-63-56(41)62/h1-28H
InChIKeyCHTJFPGPDGHCEL-UHFFFAOYSA-N
MW816.95 g/mol
LogP14.15
Rot. Bonds5

About 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile

3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile (PubChem CID 138690738) has the molecular formula C56H28N6S and a molecular weight of 816.95 g/mol. Its IUPAC name is 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile.

Molecular Properties

Compound Name3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
PubChem CID138690738
Molecular FormulaC56H28N6S
Molecular Weight816.95 g/mol
Exact Mass816.21
IUPAC Name3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1
InChIInChI=1S/C56H28N6S/c57-29-46-48(31-59)55(61-51-20-18-36(33-10-3-1-4-11-33)25-42(51)43-26-37(19-21-52(43)61)34-12-5-2-6-13-34)49(32-60)47(30-58)53(46)38-15-9-14-35(24-38)39-27-44-40-16-7-8-17-50(40)62-54(44)45(28-39)41-22-23-63-56(41)62/h1-28H
InChIKeyCHTJFPGPDGHCEL-UHFFFAOYSA-N
XLogP14.15
TPSA104.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile with MolForge

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Related Compounds

9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
CID 138690795
14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
CID 163298334
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
CID 138690676
2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
CID 138690757
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
CID 155131662

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The IUPAC name of 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile (CID 138690738) is 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile.
What is the SMILES notation for 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The canonical SMILES for 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile is N#Cc1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(C#N)c1-c1cccc(-c2cc3c4ccccc4n4c5sccc5c(c2)c34)c1.
What is the InChIKey of 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The InChIKey is CHTJFPGPDGHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28N6S/c57-29-46-48(31-59)55(61-51-20-18-36(33-10-3-1-4-11-33)25-42(51)43-26-37(19-21-52(43)61)34-12-5-2-6-13-34)49(32-60)47(30-58)53(46)38-15-9-14-35(24-38)39-27-44-40-16-7-8-17-50(40)62-54(44)45(28-39)41-22-23-63-56(41)62/h1-28H.
What are the key properties of 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile has a molecular weight of 816.95 g/mol, XLogP of 14.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile is sourced from PubChem (CID 138690738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).