2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile

C59H44N4 — CID 137369299

IUPAC2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccccc2)c(N(c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C59H44N4/c1-38-25-29-51-46(33-38)47-34-39(2)26-30-52(47)62(51)57-50(37-60)58(63-53-31-27-40(3)35-48(53)49-36-41(4)28-32-54(49)63)56(43-19-11-6-12-20-43)59(55(57)42-17-9-5-10-18-42)61(44-21-13-7-14-22-44)45-23-15-8-16-24-45/h5-36H,1-4H3
InChIKeyIWTRMGHHIASVSJ-UHFFFAOYSA-N
MW809.03 g/mol
LogP15.79
Rot. Bonds7

About 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile

2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile (PubChem CID 137369299) has the molecular formula C59H44N4 and a molecular weight of 809.03 g/mol. Its IUPAC name is 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
PubChem CID137369299
Molecular FormulaC59H44N4
Molecular Weight809.03 g/mol
Exact Mass808.36
IUPAC Name2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccccc2)c(N(c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C59H44N4/c1-38-25-29-51-46(33-38)47-34-39(2)26-30-52(47)62(51)57-50(37-60)58(63-53-31-27-40(3)35-48(53)49-36-41(4)28-32-54(49)63)56(43-19-11-6-12-20-43)59(55(57)42-17-9-5-10-18-42)61(44-21-13-7-14-22-44)45-23-15-8-16-24-45/h5-36H,1-4H3
InChIKeyIWTRMGHHIASVSJ-UHFFFAOYSA-N
XLogP15.79
TPSA36.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
6-methyl-N,9-diphenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
CID 91307888
4-[3-(N-phenylanilino)carbazol-9-yl]-2,3,5,6-tetrapyridin-4-ylbenzonitrile
CID 142508264
N-(2-methyl-10-phenylanthracen-9-yl)-N,9-diphenylcarbazol-3-amine
CID 58273909

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile?
The IUPAC name of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile (CID 137369299) is 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile.
What is the SMILES notation for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile?
The canonical SMILES for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccccc2)c(N(c2ccccc2)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile?
The InChIKey is IWTRMGHHIASVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N4/c1-38-25-29-51-46(33-38)47-34-39(2)26-30-52(47)62(51)57-50(37-60)58(63-53-31-27-40(3)35-48(53)49-36-41(4)28-32-54(49)63)56(43-19-11-6-12-20-43)59(55(57)42-17-9-5-10-18-42)61(44-21-13-7-14-22-44)45-23-15-8-16-24-45/h5-36H,1-4H3.
What are the key properties of 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile?
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile has a molecular weight of 809.03 g/mol, XLogP of 15.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile is sourced from PubChem (CID 137369299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).