4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile

C74H58N4 — CID 129062801

IUPAC4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile
SMILESCc1ccc(-c2ccccc2)cc1N(c1ccc(C#N)c(-c2ccccc2)c1)c1cc(C(C)C)c2ccc3c(N(c4ccc(C#N)c(-c5ccccc5)c4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43
InChIInChI=1S/C74H58N4/c1-47(2)65-43-71(77(69-39-55(29-27-49(69)5)51-19-11-7-12-20-51)59-33-31-57(45-75)67(41-59)53-23-15-9-16-24-53)63-38-36-62-66(48(3)4)44-72(64-37-35-61(65)73(63)74(62)64)78(70-40-56(30-28-50(70)6)52-21-13-8-14-22-52)60-34-32-58(46-76)68(42-60)54-25-17-10-18-26-54/h7-44,47-48H,1-6H3
InChIKeyPPMBIVQNRNGJTQ-UHFFFAOYSA-N
MW1003.31 g/mol
LogP20.80
Rot. Bonds12

About 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile

4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile (PubChem CID 129062801) has the molecular formula C74H58N4 and a molecular weight of 1003.31 g/mol. Its IUPAC name is 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile.

Molecular Properties

Compound Name4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile
PubChem CID129062801
Molecular FormulaC74H58N4
Molecular Weight1003.31 g/mol
Exact Mass1002.47
IUPAC Name4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile
SMILESCc1ccc(-c2ccccc2)cc1N(c1ccc(C#N)c(-c2ccccc2)c1)c1cc(C(C)C)c2ccc3c(N(c4ccc(C#N)c(-c5ccccc5)c4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43
InChIInChI=1S/C74H58N4/c1-47(2)65-43-71(77(69-39-55(29-27-49(69)5)51-19-11-7-12-20-51)59-33-31-57(45-75)67(41-59)53-23-15-9-16-24-53)63-38-36-62-66(48(3)4)44-72(64-37-35-61(65)73(63)74(62)64)78(70-40-56(30-28-50(70)6)52-21-13-8-14-22-52)60-34-32-58(46-76)68(42-60)54-25-17-10-18-26-54/h7-44,47-48H,1-6H3
InChIKeyPPMBIVQNRNGJTQ-UHFFFAOYSA-N
XLogP20.80
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.31
LogP ≤ 520.80
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(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062677
1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 140793532
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062772
1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 140793544
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(2,5-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062727
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739
1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062741
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145044695
6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 145044743
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(2,7-diphenylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146180884
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062785

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile?
The IUPAC name of 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile (CID 129062801) is 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile.
What is the SMILES notation for 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile?
The canonical SMILES for 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile is Cc1ccc(-c2ccccc2)cc1N(c1ccc(C#N)c(-c2ccccc2)c1)c1cc(C(C)C)c2ccc3c(N(c4ccc(C#N)c(-c5ccccc5)c4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43.
What is the InChIKey of 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile?
The InChIKey is PPMBIVQNRNGJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4/c1-47(2)65-43-71(77(69-39-55(29-27-49(69)5)51-19-11-7-12-20-51)59-33-31-57(45-75)67(41-59)53-23-15-9-16-24-53)63-38-36-62-66(48(3)4)44-72(64-37-35-61(65)73(63)74(62)64)78(70-40-56(30-28-50(70)6)52-21-13-8-14-22-52)60-34-32-58(46-76)68(42-60)54-25-17-10-18-26-54/h7-44,47-48H,1-6H3.
What are the key properties of 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile?
4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile has a molecular weight of 1003.31 g/mol, XLogP of 20.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile is sourced from PubChem (CID 129062801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).