3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile

C45H35N3 — CID 58389753

IUPAC3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(CC(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C45H35N3/c1-30(2)25-34-18-24-40-42(27-34)41-26-33(17-23-39(41)43(28-46)44(40)29-47)14-13-32-15-21-37(22-16-32)48(36-19-11-31(3)12-20-36)45-10-6-8-35-7-4-5-9-38(35)45/h4-24,26-27,30H,25H2,1-3H3
InChIKeyMESRTXPKDRGZGD-UHFFFAOYSA-N
MW617.80 g/mol
LogP12.04
Rot. Bonds7

About 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile

3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile (PubChem CID 58389753) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile.

Molecular Properties

Compound Name3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
PubChem CID58389753
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(CC(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C45H35N3/c1-30(2)25-34-18-24-40-42(27-34)41-26-33(17-23-39(41)43(28-46)44(40)29-47)14-13-32-15-21-37(22-16-32)48(36-19-11-31(3)12-20-36)45-10-6-8-35-7-4-5-9-38(35)45/h4-24,26-27,30H,25H2,1-3H3
InChIKeyMESRTXPKDRGZGD-UHFFFAOYSA-N
XLogP12.04
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 512.04
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

10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 158580112
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763
2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576500
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
6-N,12-N-bis(4-methylphenyl)-6-N,12-N-dinaphthalen-1-ylchrysene-6,12-diamine;6-N,12-N-bis[4-(2-methylpropyl)phenyl]-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis[4-(4-phenylphenyl)phenyl]chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(4-phenylphenyl)chrysene-6,12-diamine
CID 159999611
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576507
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-[4-[2-[4-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline;N-[4-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]naphthalen-1-amine
CID 161488206
2-(diethoxyphosphorylmethyl)anthracene-9,10-dicarbonitrile;10-isocyano-3-[2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile;4-(N-naphthalen-1-ylanilino)benzaldehyde
CID 160717897
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile?
The IUPAC name of 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile (CID 58389753) is 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile.
What is the SMILES notation for 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile?
The canonical SMILES for 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile is Cc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c(C#N)c5ccc(CC(C)C)cc5c4c3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile?
The InChIKey is MESRTXPKDRGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-30(2)25-34-18-24-40-42(27-34)41-26-33(17-23-39(41)43(28-46)44(40)29-47)14-13-32-15-21-37(22-16-32)48(36-19-11-31(3)12-20-36)45-10-6-8-35-7-4-5-9-38(35)45/h4-24,26-27,30H,25H2,1-3H3.
What are the key properties of 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile?
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile has a molecular weight of 617.80 g/mol, XLogP of 12.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile is sourced from PubChem (CID 58389753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).