2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile

C62H40N4 — CID 144777478

IUPAC2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile
SMILESN#Cc1ccccc1N(c1ccc(C2=Cc3ccccc3CC2)cc1)c1ccc2ccc3c(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc4ccc1c2c43
InChIInChI=1S/C62H40N4/c63-39-51-13-5-7-15-57(51)65(53-29-21-43(22-30-53)49-19-17-41-9-1-3-11-47(41)37-49)59-35-27-45-26-34-56-60(36-28-46-25-33-55(59)61(45)62(46)56)66(58-16-8-6-14-52(58)40-64)54-31-23-44(24-32-54)50-20-18-42-10-2-4-12-48(42)38-50/h1-17,19,21-38H,18,20H2
InChIKeyKUTXFXNISIPZII-UHFFFAOYSA-N
MW841.03 g/mol
LogP16.57
Rot. Bonds8

About 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile

2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile (PubChem CID 144777478) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile.

Molecular Properties

Compound Name2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile
PubChem CID144777478
Molecular FormulaC62H40N4
Molecular Weight841.03 g/mol
Exact Mass840.33
IUPAC Name2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile
SMILESN#Cc1ccccc1N(c1ccc(C2=Cc3ccccc3CC2)cc1)c1ccc2ccc3c(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc4ccc1c2c43
InChIInChI=1S/C62H40N4/c63-39-51-13-5-7-15-57(51)65(53-29-21-43(22-30-53)49-19-17-41-9-1-3-11-47(41)37-49)59-35-27-45-26-34-56-60(36-28-46-25-33-55(59)61(45)62(46)56)66(58-16-8-6-14-52(58)40-64)54-31-23-44(24-32-54)50-20-18-42-10-2-4-12-48(42)38-50/h1-17,19,21-38H,18,20H2
InChIKeyKUTXFXNISIPZII-UHFFFAOYSA-N
XLogP16.57
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 90215360
2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
CID 166964855
2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
CID 162712025
N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
CID 177100103
6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118919673
2-(N-(3-phenylnaphthalen-2-yl)anilino)benzonitrile
CID 155133342
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
2-[N-[6-(2-cyano-N-[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 90429425
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842
6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
CID 90054782

Frequently Asked Questions

What is the IUPAC name of 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile?
The IUPAC name of 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile (CID 144777478) is 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile.
What is the SMILES notation for 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile?
The canonical SMILES for 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile is N#Cc1ccccc1N(c1ccc(C2=Cc3ccccc3CC2)cc1)c1ccc2ccc3c(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc4ccc1c2c43.
What is the InChIKey of 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile?
The InChIKey is KUTXFXNISIPZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c63-39-51-13-5-7-15-57(51)65(53-29-21-43(22-30-53)49-19-17-41-9-1-3-11-47(41)37-49)59-35-27-45-26-34-56-60(36-28-46-25-33-55(59)61(45)62(46)56)66(58-16-8-6-14-52(58)40-64)54-31-23-44(24-32-54)50-20-18-42-10-2-4-12-48(42)38-50/h1-17,19,21-38H,18,20H2.
What are the key properties of 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile?
2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile has a molecular weight of 841.03 g/mol, XLogP of 16.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile is sourced from PubChem (CID 144777478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).