1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

C38H27N3 — CID 149172551

IUPAC1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cccc4c3c(C#N)c(C#N)c3c(C)cccc34)cc2)cc1
InChIInChI=1S/C38H27N3/c1-26-14-20-31(21-15-26)41(30-10-4-3-5-11-30)32-22-17-28(18-23-32)16-19-29-9-7-13-34-33-12-6-8-27(2)37(33)35(24-39)36(25-40)38(29)34/h3-23H,1-2H3/b19-16-
InChIKeyWZIOXDOSJOKWDP-MNDPQUGUSA-N
MW525.66 g/mol
LogP9.99
Rot. Bonds5

About 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (PubChem CID 149172551) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.

Molecular Properties

Compound Name1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
PubChem CID149172551
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cccc4c3c(C#N)c(C#N)c3c(C)cccc34)cc2)cc1
InChIInChI=1S/C38H27N3/c1-26-14-20-31(21-15-26)41(30-10-4-3-5-11-30)32-22-17-28(18-23-32)16-19-29-9-7-13-34-33-12-6-8-27(2)37(33)35(24-39)36(25-40)38(29)34/h3-23H,1-2H3/b19-16-
InChIKeyWZIOXDOSJOKWDP-MNDPQUGUSA-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

4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]aniline
CID 58933310
1-methyl-8-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-3,6-dicarbonitrile
CID 163921595
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
CID 67099589
3-methyl-4-[2-[4-[2-[2-methyl-4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N-(4-methylphenyl)-N-phenylaniline
CID 59805392
10-methyl-3-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 89242594
4-methyl-N-[4-[(E)-2-[2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 67043605
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
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
2-methyl-N-[4-[2-[2-[2-[4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59366113

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The IUPAC name of 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (CID 149172551) is 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.
What is the SMILES notation for 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The canonical SMILES for 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is Cc1ccc(N(c2ccccc2)c2ccc(/C=C\c3cccc4c3c(C#N)c(C#N)c3c(C)cccc34)cc2)cc1.
What is the InChIKey of 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The InChIKey is WZIOXDOSJOKWDP-MNDPQUGUSA-N. The full InChI is InChI=1S/C38H27N3/c1-26-14-20-31(21-15-26)41(30-10-4-3-5-11-30)32-22-17-28(18-23-32)16-19-29-9-7-13-34-33-12-6-8-27(2)37(33)35(24-39)36(25-40)38(29)34/h3-23H,1-2H3/b19-16-.
What are the key properties of 1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
1-methyl-8-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-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-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is sourced from PubChem (CID 149172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).