4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile

C44H30N4 — CID 58050698

IUPAC4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(C)cc4c(N(c5ccccc5)c5ccc(C#N)cc5)ccc5c(C)cc2c3c54)cc1
InChIInChI=1S/C44H30N4/c1-29-26-39-41(47(33-10-6-4-7-11-33)35-18-14-31(28-45)15-19-35)24-22-37-30(2)27-40-42(25-23-38(29)44(40)43(37)39)48(34-12-8-5-9-13-34)36-20-16-32(46-3)17-21-36/h4-27H,1-2H3
InChIKeyQBXSGBOTSTXDQT-UHFFFAOYSA-N
MW614.75 g/mol
LogP12.56
Rot. Bonds6

About 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile

4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile (PubChem CID 58050698) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
PubChem CID58050698
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(C)cc4c(N(c5ccccc5)c5ccc(C#N)cc5)ccc5c(C)cc2c3c54)cc1
InChIInChI=1S/C44H30N4/c1-29-26-39-41(47(33-10-6-4-7-11-33)35-18-14-31(28-45)15-19-35)24-22-37-30(2)27-40-42(25-23-38(29)44(40)43(37)39)48(34-12-8-5-9-13-34)36-20-16-32(46-3)17-21-36/h4-27H,1-2H3
InChIKeyQBXSGBOTSTXDQT-UHFFFAOYSA-N
XLogP12.56
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile
CID 160861799
4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 58050644
4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
CID 123546183
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-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile
CID 58050649
4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile
CID 123209918
4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile
CID 58050664
4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
CID 58322387
N,N-diphenyl-4-[2-[8-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline;4-[2-[8-[2-(4-isocyanophenyl)ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]benzonitrile;methane
CID 158468323

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile (CID 58050698) is 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(C)cc4c(N(c5ccccc5)c5ccc(C#N)cc5)ccc5c(C)cc2c3c54)cc1.
What is the InChIKey of 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile?
The InChIKey is QBXSGBOTSTXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-29-26-39-41(47(33-10-6-4-7-11-33)35-18-14-31(28-45)15-19-35)24-22-37-30(2)27-40-42(25-23-38(29)44(40)43(37)39)48(34-12-8-5-9-13-34)36-20-16-32(46-3)17-21-36/h4-27H,1-2H3.
What are the key properties of 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile?
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile has a molecular weight of 614.75 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 58050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).