5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C54H31N7 — CID 170010813

IUPAC5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccn4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccn3)ccc21
InChIInChI=1S/C54H31N7/c55-32-36-29-37(33-56)53(60-49-22-8-4-16-41(49)43-31-35(24-26-51(43)60)45-18-10-12-28-58-45)54(61-46-19-5-1-13-38(46)39-14-2-6-20-47(39)61)52(36)59-48-21-7-3-15-40(48)42-30-34(23-25-50(42)59)44-17-9-11-27-57-44/h1-31H
InChIKeyAMWFQFYEEDAOFH-UHFFFAOYSA-N
MW777.89 g/mol
LogP12.85
Rot. Bonds5

About 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile

5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 170010813) has the molecular formula C54H31N7 and a molecular weight of 777.89 g/mol. Its IUPAC name is 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID170010813
Molecular FormulaC54H31N7
Molecular Weight777.89 g/mol
Exact Mass777.26
IUPAC Name5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccn4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccn3)ccc21
InChIInChI=1S/C54H31N7/c55-32-36-29-37(33-56)53(60-49-22-8-4-16-41(49)43-31-35(24-26-51(43)60)45-18-10-12-28-58-45)54(61-46-19-5-1-13-38(46)39-14-2-6-20-47(39)61)52(36)59-48-21-7-3-15-40(48)42-30-34(23-25-50(42)59)44-17-9-11-27-57-44/h1-31H
InChIKeyAMWFQFYEEDAOFH-UHFFFAOYSA-N
XLogP12.85
TPSA88.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile
CID 140966629
4-(3,6-dipyridin-2-ylcarbazol-9-yl)pyridine-2,6-dicarbonitrile
CID 155332666
9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-pyridin-2-ylcarbazol-9-yl)phenyl]-3-pyridin-2-ylcarbazole
CID 151236642
2-(9-dibenzofuran-2-yl-6-pyridin-2-ylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 155357773
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
4-tert-butyl-2,6-di(carbazol-9-yl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile;4-tert-butyl-2,6-di(carbazol-9-yl)-3,5-bis[3,6-di(pyrimidin-5-yl)carbazol-9-yl]benzonitrile;3,6-dipyridin-2-yl-9-[2,4,6-tri(carbazol-9-yl)-3-(3,6-dipyridin-2-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
CID 158179865
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole;ethane
CID 144541414
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
9-[2,6-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-2-yl-3-pyridinyl]-3,6-diphenylcarbazole
CID 137368341
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 170010813) is 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccn4)ccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc(-c3ccccn3)ccc21.
What is the InChIKey of 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is AMWFQFYEEDAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N7/c55-32-36-29-37(33-56)53(60-49-22-8-4-16-41(49)43-31-35(24-26-51(43)60)45-18-10-12-28-58-45)54(61-46-19-5-1-13-38(46)39-14-2-6-20-47(39)61)52(36)59-48-21-7-3-15-40(48)42-30-34(23-25-50(42)59)44-17-9-11-27-57-44/h1-31H.
What are the key properties of 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 777.89 g/mol, XLogP of 12.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).