4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile

C50H30N4 — CID 142691769

IUPAC4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cccc3ccccc23)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H30N4/c51-31-33-15-23-39(24-16-33)53(45-13-5-9-35-7-1-3-11-41(35)45)47-29-21-37-20-28-44-48(30-22-38-19-27-43(47)49(37)50(38)44)54(40-25-17-34(32-52)18-26-40)46-14-6-10-36-8-2-4-12-42(36)46/h1-30H
InChIKeyBDOPESYUWHRWCX-UHFFFAOYSA-N
MW686.82 g/mol
LogP13.57
Rot. Bonds6

About 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile

4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile (PubChem CID 142691769) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
PubChem CID142691769
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(c2cccc3ccccc23)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H30N4/c51-31-33-15-23-39(24-16-33)53(45-13-5-9-35-7-1-3-11-41(35)45)47-29-21-37-20-28-44-48(30-22-38-19-27-43(47)49(37)50(38)44)54(40-25-17-34(32-52)18-26-40)46-14-6-10-36-8-2-4-12-42(36)46/h1-30H
InChIKeyBDOPESYUWHRWCX-UHFFFAOYSA-N
XLogP13.57
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 513.57
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

4-[10-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenanthren-9-yl]benzonitrile
CID 176766321
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CID 176881422
4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
CID 140887759
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
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-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222
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-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile
CID 163849749
6-fluoro-N,N-dinaphthalen-1-ylpyren-1-amine
CID 176881362
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
CID 89006196
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
4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
CID 88985078

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile?
The IUPAC name of 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile (CID 142691769) is 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile?
The canonical SMILES for 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile is N#Cc1ccc(N(c2cccc3ccccc23)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cccc6ccccc56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile?
The InChIKey is BDOPESYUWHRWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-33-15-23-39(24-16-33)53(45-13-5-9-35-7-1-3-11-41(35)45)47-29-21-37-20-28-44-48(30-22-38-19-27-43(47)49(37)50(38)44)54(40-25-17-34(32-52)18-26-40)46-14-6-10-36-8-2-4-12-42(36)46/h1-30H.
What are the key properties of 4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile?
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile has a molecular weight of 686.82 g/mol, XLogP of 13.57, 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-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile is sourced from PubChem (CID 142691769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).