5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile

C53H31N7 — CID 139538922

IUPAC5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESCn1c2ccccc2c2ccc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(C#N)c5)cc(-n5c6ccccc6c6ccc7c8ccccc8n(C)c7c65)c4C#N)c3c21
InChIInChI=1S/C53H31N7/c1-57-44-15-7-3-11-35(44)39-19-21-41-37-13-5-9-17-46(37)59(52(41)50(39)57)48-26-34(33-24-31(28-54)23-32(25-33)29-55)27-49(43(48)30-56)60-47-18-10-6-14-38(47)42-22-20-40-36-12-4-8-16-45(36)58(2)51(40)53(42)60/h3-27H,1-2H3
InChIKeyYFLVQLJMWQYCTI-UHFFFAOYSA-N
MW765.88 g/mol
LogP12.45
Rot. Bonds3

About 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile

5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 139538922) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID139538922
Molecular FormulaC53H31N7
Molecular Weight765.88 g/mol
Exact Mass765.26
IUPAC Name5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESCn1c2ccccc2c2ccc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(C#N)c5)cc(-n5c6ccccc6c6ccc7c8ccccc8n(C)c7c65)c4C#N)c3c21
InChIInChI=1S/C53H31N7/c1-57-44-15-7-3-11-35(44)39-19-21-41-37-13-5-9-17-46(37)59(52(41)50(39)57)48-26-34(33-24-31(28-54)23-32(25-33)29-55)27-49(43(48)30-56)60-47-18-10-6-14-38(47)42-22-20-40-36-12-4-8-16-45(36)58(2)51(40)53(42)60/h3-27H,1-2H3
InChIKeyYFLVQLJMWQYCTI-UHFFFAOYSA-N
XLogP12.45
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.88
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137386619
4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 159036284
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
CID 158766989
4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 161196640
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
4-[2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-pyridinyl]benzonitrile
CID 146546450
3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386791
4-(3-cyanophenyl)-3,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142465728

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile (CID 139538922) is 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile is Cn1c2ccccc2c2ccc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(C#N)c5)cc(-n5c6ccccc6c6ccc7c8ccccc8n(C)c7c65)c4C#N)c3c21.
What is the InChIKey of 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is YFLVQLJMWQYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7/c1-57-44-15-7-3-11-35(44)39-19-21-41-37-13-5-9-17-46(37)59(52(41)50(39)57)48-26-34(33-24-31(28-54)23-32(25-33)29-55)27-49(43(48)30-56)60-47-18-10-6-14-38(47)42-22-20-40-36-12-4-8-16-45(36)58(2)51(40)53(42)60/h3-27H,1-2H3.
What are the key properties of 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile?
5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 765.88 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139538922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).