4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile

C50H28N6 — CID 118516756

IUPAC4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C50H28N6/c51-29-33-1-15-40(16-2-33)55(41-17-3-34(30-52)4-18-41)42-23-9-37(10-24-42)45-25-11-38-13-27-47-48(28-14-39-12-26-46(45)49(38)50(39)47)56(43-19-5-35(31-53)6-20-43)44-21-7-36(32-54)8-22-44/h1-28H
InChIKeyKZLUCHWFNVQFLW-UHFFFAOYSA-N
MW712.82 g/mol
LogP12.68
Rot. Bonds7

About 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile

4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile (PubChem CID 118516756) has the molecular formula C50H28N6 and a molecular weight of 712.82 g/mol. Its IUPAC name is 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
PubChem CID118516756
Molecular FormulaC50H28N6
Molecular Weight712.82 g/mol
Exact Mass712.24
IUPAC Name4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C50H28N6/c51-29-33-1-15-40(16-2-33)55(41-17-3-34(30-52)4-18-41)42-23-9-37(10-24-42)45-25-11-38-13-27-47-48(28-14-39-12-26-46(45)49(38)50(39)47)56(43-19-5-35(31-53)6-20-43)44-21-7-36(32-54)8-22-44/h1-28H
InChIKeyKZLUCHWFNVQFLW-UHFFFAOYSA-N
XLogP12.68
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
CID 88985078
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
CID 88985122
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile
CID 90306488
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
CID 140887759
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile
CID 88985213

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile (CID 118516756) is 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile?
The InChIKey is KZLUCHWFNVQFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6/c51-29-33-1-15-40(16-2-33)55(41-17-3-34(30-52)4-18-41)42-23-9-37(10-24-42)45-25-11-38-13-27-47-48(28-14-39-12-26-46(45)49(38)50(39)47)56(43-19-5-35(31-53)6-20-43)44-21-7-36(32-54)8-22-44/h1-28H.
What are the key properties of 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile?
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile has a molecular weight of 712.82 g/mol, XLogP of 12.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 118516756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).