4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile

C49H32N2 — CID 176766321

IUPAC4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H32N2/c50-33-34-21-23-38(24-22-34)48-45-18-8-6-16-43(45)44-17-7-9-19-46(44)49(48)39-27-31-41(32-28-39)51(47-20-10-14-37-13-4-5-15-42(37)47)40-29-25-36(26-30-40)35-11-2-1-3-12-35/h1-32H
InChIKeyJPMNHDHKTMMVNP-UHFFFAOYSA-N
MW648.81 g/mol
LogP13.49
Rot. Bonds6

About 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile

4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile (PubChem CID 176766321) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile
PubChem CID176766321
Molecular FormulaC49H32N2
Molecular Weight648.81 g/mol
Exact Mass648.26
IUPAC Name4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H32N2/c50-33-34-21-23-38(24-22-34)48-45-18-8-6-16-43(45)44-17-7-9-19-46(44)49(48)39-27-31-41(32-28-39)51(47-20-10-14-37-13-4-5-15-42(37)47)40-29-25-36(26-30-40)35-11-2-1-3-12-35/h1-32H
InChIKeyJPMNHDHKTMMVNP-UHFFFAOYSA-N
XLogP13.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
N-[4-[4-[N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-[4-[4-(N-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 155471012
N,N-diphenyl-4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]aniline;N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]naphthalen-1-amine
CID 160952409
N-[4-[4-(N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 58713806
N-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 161384258
N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 162077665
N-(4-phenylphenyl)-N-[4-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]naphthalen-1-amine
CID 58729730
N-phenyl-N-[4-[4-(4-phenyl-N-[4-[4-[4-[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 134455282
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]naphthalen-1-amine
CID 169063444
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-ylphenanthren-2-amine
CID 169064424

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile?
The IUPAC name of 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile (CID 176766321) is 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile?
The canonical SMILES for 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile?
The InChIKey is JPMNHDHKTMMVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c50-33-34-21-23-38(24-22-34)48-45-18-8-6-16-43(45)44-17-7-9-19-46(44)49(48)39-27-31-41(32-28-39)51(47-20-10-14-37-13-4-5-15-42(37)47)40-29-25-36(26-30-40)35-11-2-1-3-12-35/h1-32H.
What are the key properties of 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile?
4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile has a molecular weight of 648.81 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile is sourced from PubChem (CID 176766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).