2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile

C42H28N4 — CID 135252561

IUPAC2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2ccc(-n3c4ccncc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc1
InChIInChI=1S/C42H28N4/c43-28-33-9-7-8-14-38(33)32-17-15-30(16-18-32)31-19-21-36(22-20-31)46-41-24-23-37(27-39(41)40-29-44-26-25-42(40)46)45(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-27,29H
InChIKeyICKHQKWSFZAMQS-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.85
Rot. Bonds6

About 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile

2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile (PubChem CID 135252561) has the molecular formula C42H28N4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile
PubChem CID135252561
Molecular FormulaC42H28N4
Molecular Weight588.71 g/mol
Exact Mass588.23
IUPAC Name2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2ccc(-n3c4ccncc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc1
InChIInChI=1S/C42H28N4/c43-28-33-9-7-8-14-38(33)32-17-15-30(16-18-32)31-19-21-36(22-20-31)46-41-24-23-37(27-39(41)40-29-44-26-25-42(40)46)45(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-27,29H
InChIKeyICKHQKWSFZAMQS-UHFFFAOYSA-N
XLogP10.85
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]phenyl]-N,N-diphenylpyrido[4,3-b]indol-8-amine
CID 135252593
2-[3-[4-(N-[4-[9-phenyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]phenyl]benzonitrile
CID 130352968
N,N-diphenyl-9-(5-phenylpyrido[4,3-b]indol-8-yl)carbazol-3-amine
CID 90168082
2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
CID 122430970
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493
10-[3-(9-oxoacridin-10-yl)-5-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]acridin-9-one
CID 130354253
5-[4-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]-N,N-diphenylpyrido[4,3-b]indol-8-amine
CID 130353095
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
5-[4-[4-(benzotriazol-1-yl)phenyl]phenyl]-N,N-diphenylpyrido[4,3-b]indol-8-amine
CID 135252617
2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734601
N,N-diphenyl-5-[4-[11-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]-4,12-dithia-2,6,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,10-pentaen-5-yl]phenyl]pyrido[4,3-b]indol-8-amine
CID 135252515
2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile
CID 88569846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile (CID 135252561) is 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2ccc(-n3c4ccncc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc1.
What is the InChIKey of 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile?
The InChIKey is ICKHQKWSFZAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4/c43-28-33-9-7-8-14-38(33)32-17-15-30(16-18-32)31-19-21-36(22-20-31)46-41-24-23-37(27-39(41)40-29-44-26-25-42(40)46)45(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-27,29H.
What are the key properties of 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile?
2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile has a molecular weight of 588.71 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 135252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).