4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile

C54H38N4 — CID 153440222

IUPAC4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
SMILESCc1ccc2ccc(C)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1
InChIInChI=1S/C54H38N4/c1-33-5-13-39-15-7-35(3)53(47(39)29-33)57(43-21-9-37(31-55)10-22-43)49-27-19-41-18-26-46-50(28-20-42-17-25-45(49)51(41)52(42)46)58(44-23-11-38(32-56)12-24-44)54-36(4)8-16-40-14-6-34(2)30-48(40)54/h5-30H,1-4H3
InChIKeyWNKWHNPEVOFVFY-UHFFFAOYSA-N
MW742.93 g/mol
LogP14.81
Rot. Bonds6

About 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile

4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile (PubChem CID 153440222) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
PubChem CID153440222
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
SMILESCc1ccc2ccc(C)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1
InChIInChI=1S/C54H38N4/c1-33-5-13-39-15-7-35(3)53(47(39)29-33)57(43-21-9-37(31-55)10-22-43)49-27-19-41-18-26-46-50(28-20-42-17-25-45(49)51(41)52(42)46)58(44-23-11-38(32-56)12-24-44)54-36(4)8-16-40-14-6-34(2)30-48(40)54/h5-30H,1-4H3
InChIKeyWNKWHNPEVOFVFY-UHFFFAOYSA-N
XLogP14.81
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 153440201
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-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 88940070
4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
CID 89056821
4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile
CID 58099514
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
CID 88985060
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146182445
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 59309025
3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 88985069

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile?
The IUPAC name of 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile (CID 153440222) is 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile is Cc1ccc2ccc(C)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1.
What is the InChIKey of 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile?
The InChIKey is WNKWHNPEVOFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-33-5-13-39-15-7-35(3)53(47(39)29-33)57(43-21-9-37(31-55)10-22-43)49-27-19-41-18-26-46-50(28-20-42-17-25-45(49)51(41)52(42)46)58(44-23-11-38(32-56)12-24-44)54-36(4)8-16-40-14-6-34(2)30-48(40)54/h5-30H,1-4H3.
What are the key properties of 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile?
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile has a molecular weight of 742.93 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile is sourced from PubChem (CID 153440222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).