(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile

C35H25N3 — CID 134194684

IUPAC(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
SMILESCc1ccc(/C(C#N)=C(\C#N)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H25N3/c1-26-12-14-29(15-13-26)34(24-36)35(25-37)30-18-16-27(17-19-30)28-20-22-33(23-21-28)38(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-23H,1H3/b35-34+
InChIKeyCNOXAPUGKDZQQO-XAHDOWKMSA-N
MW487.61 g/mol
LogP9.09
Rot. Bonds6

About (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile

(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile (PubChem CID 134194684) has the molecular formula C35H25N3 and a molecular weight of 487.61 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
PubChem CID134194684
Molecular FormulaC35H25N3
Molecular Weight487.61 g/mol
Exact Mass487.20
IUPAC Name(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile
SMILESCc1ccc(/C(C#N)=C(\C#N)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H25N3/c1-26-12-14-29(15-13-26)34(24-36)35(25-37)30-18-16-27(17-19-30)28-20-22-33(23-21-28)38(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-23H,1H3/b35-34+
InChIKeyCNOXAPUGKDZQQO-XAHDOWKMSA-N
XLogP9.09
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenol
CID 20686206
N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 159992995
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
(Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enenitrile
CID 177384504
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
2-[4-(N-(4-formylphenyl)anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 11793799

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile?
The IUPAC name of (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile (CID 134194684) is (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile is Cc1ccc(/C(C#N)=C(\C#N)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile?
The InChIKey is CNOXAPUGKDZQQO-XAHDOWKMSA-N. The full InChI is InChI=1S/C35H25N3/c1-26-12-14-29(15-13-26)34(24-36)35(25-37)30-18-16-27(17-19-30)28-20-22-33(23-21-28)38(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-23H,1H3/b35-34+.
What are the key properties of (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile?
(E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile has a molecular weight of 487.61 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]but-2-enedinitrile is sourced from PubChem (CID 134194684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).