1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile

C38H27N3 — CID 163921595

IUPAC1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C/c3cc(C#N)cc4c3ccc3c(C)cc(C#N)cc34)cc2)cc1
InChIInChI=1S/C38H27N3/c1-26-8-14-33(15-9-26)41(32-6-4-3-5-7-32)34-16-11-28(12-17-34)10-13-31-21-30(25-40)23-38-36(31)19-18-35-27(2)20-29(24-39)22-37(35)38/h3-23H,1-2H3/b13-10+
InChIKeyRAWCDZAPBSOWHZ-JLHYYAGUSA-N
MW525.66 g/mol
LogP9.99
Rot. Bonds5

About 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile

1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile (PubChem CID 163921595) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile.

Molecular Properties

Compound Name1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile
PubChem CID163921595
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C/c3cc(C#N)cc4c3ccc3c(C)cc(C#N)cc34)cc2)cc1
InChIInChI=1S/C38H27N3/c1-26-8-14-33(15-9-26)41(32-6-4-3-5-7-32)34-16-11-28(12-17-34)10-13-31-21-30(25-40)23-38-36(31)19-18-35-27(2)20-29(24-39)22-37(35)38/h3-23H,1-2H3/b13-10+
InChIKeyRAWCDZAPBSOWHZ-JLHYYAGUSA-N
XLogP9.99
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
3-methyl-4-[2-[4-[2-[2-methyl-4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N-(4-methylphenyl)-N-phenylaniline
CID 59805392
1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 149172551
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
9,10-dimethyl-N-(4-methylphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-N-phenylphenanthren-3-amine
CID 59575076
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine
CID 121421564
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]phenyl]aniline
CID 89314584
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763
5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 101239718

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile?
The IUPAC name of 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile (CID 163921595) is 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile.
What is the SMILES notation for 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile?
The canonical SMILES for 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile is Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3cc(C#N)cc4c3ccc3c(C)cc(C#N)cc34)cc2)cc1.
What is the InChIKey of 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile?
The InChIKey is RAWCDZAPBSOWHZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C38H27N3/c1-26-8-14-33(15-9-26)41(32-6-4-3-5-7-32)34-16-11-28(12-17-34)10-13-31-21-30(25-40)23-38-36(31)19-18-35-27(2)20-29(24-39)22-37(35)38/h3-23H,1-2H3/b13-10+.
What are the key properties of 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile?
1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile has a molecular weight of 525.66 g/mol, XLogP of 9.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile is sourced from PubChem (CID 163921595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).