3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile

C38H30N4 — CID 70805216

IUPAC3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
SMILESCc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C38H30N4/c1-29-10-8-16-37(26-29)41(33-12-4-2-5-13-33)35-22-18-31(19-23-35)40-32-20-24-36(25-21-32)42(34-14-6-3-7-15-34)38-17-9-11-30(27-38)28-39/h2-27,40H,1H3
InChIKeyMZNABNHGOAQRDC-UHFFFAOYSA-N
MW542.69 g/mol
LogP10.55
Rot. Bonds8

About 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile

3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile (PubChem CID 70805216) has the molecular formula C38H30N4 and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile.

Molecular Properties

Compound Name3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
PubChem CID70805216
Molecular FormulaC38H30N4
Molecular Weight542.69 g/mol
Exact Mass542.25
IUPAC Name3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
SMILESCc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C38H30N4/c1-29-10-8-16-37(26-29)41(33-12-4-2-5-13-33)35-22-18-31(19-23-35)40-32-20-24-36(25-21-32)42(34-14-6-3-7-15-34)38-17-9-11-30(27-38)28-39/h2-27,40H,1H3
InChIKeyMZNABNHGOAQRDC-UHFFFAOYSA-N
XLogP10.55
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142252530
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71054362
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
CID 139836220
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile?
The IUPAC name of 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile (CID 70805216) is 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile.
What is the SMILES notation for 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile?
The canonical SMILES for 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile is Cc1cccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4cccc(C#N)c4)cc3)cc2)c1.
What is the InChIKey of 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile?
The InChIKey is MZNABNHGOAQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4/c1-29-10-8-16-37(26-29)41(33-12-4-2-5-13-33)35-22-18-31(19-23-35)40-32-20-24-36(25-21-32)42(34-14-6-3-7-15-34)38-17-9-11-30(27-38)28-39/h2-27,40H,1H3.
What are the key properties of 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile?
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile has a molecular weight of 542.69 g/mol, XLogP of 10.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile is sourced from PubChem (CID 70805216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).