4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile

C46H31N5O2 — CID 154990024

IUPAC4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5O2/c1-52-37-19-21-45-41(26-37)42-27-38(53-2)20-22-46(42)51(45)36-24-34(49(32-15-11-30(28-47)12-16-32)33-17-13-31(29-48)14-18-33)23-35(25-36)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3
InChIKeyCWESOAAXRZELJZ-UHFFFAOYSA-N
MW685.79 g/mol
LogP11.11
Rot. Bonds7

About 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile

4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile (PubChem CID 154990024) has the molecular formula C46H31N5O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
PubChem CID154990024
Molecular FormulaC46H31N5O2
Molecular Weight685.79 g/mol
Exact Mass685.25
IUPAC Name4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5O2/c1-52-37-19-21-45-41(26-37)42-27-38(53-2)20-22-46(42)51(45)36-24-34(49(32-15-11-30(28-47)12-16-32)33-17-13-31(29-48)14-18-33)23-35(25-36)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3
InChIKeyCWESOAAXRZELJZ-UHFFFAOYSA-N
XLogP11.11
TPSA79.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990023
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;1-N,4-N-bis(4-methoxyphenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 161201795
4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
CID 130353387
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 58651978
2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
CID 138735973
2-[2-cyano-5-(3-methoxycarbazol-9-yl)phenyl]-4-(3-methoxycarbazol-9-yl)benzonitrile
CID 138749753
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(9-phenylcarbazol-3-yl)naphthalene-1,5-diamine;1-N,5-N-bis(4-methylphenyl)-1-N,5-N-bis(9-phenylcarbazol-3-yl)naphthalene-1,5-diamine;4-[[5-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-(9-phenylcarbazol-3-yl)amino]benzonitrile
CID 160793979
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 155138629
4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile
CID 122429682
[4-[[6-(4-methoxy-N-(9-phenylcarbazol-3-yl)anilino)-9-phenylcarbazol-3-yl]-(9-phenylcarbazol-3-yl)amino]phenyl]methanol
CID 88866500

Frequently Asked Questions

What is the IUPAC name of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile (CID 154990024) is 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
The InChIKey is CWESOAAXRZELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5O2/c1-52-37-19-21-45-41(26-37)42-27-38(53-2)20-22-46(42)51(45)36-24-34(49(32-15-11-30(28-47)12-16-32)33-17-13-31(29-48)14-18-33)23-35(25-36)50-43-9-5-3-7-39(43)40-8-4-6-10-44(40)50/h3-27H,1-2H3.
What are the key properties of 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile?
4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile has a molecular weight of 685.79 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile is sourced from PubChem (CID 154990024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).