4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile

C62H50N4 — CID 129074143

IUPAC4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile
SMILESCc1ccccc1N(c1cc(-c2ccc(C#N)cc2)ccc1C)c1cc(N(c2ccccc2C)c2cc(-c3ccc(C#N)cc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C62H50N4/c1-39-12-8-10-14-54(39)65(56-34-47(22-16-41(56)3)45-24-18-43(37-63)19-25-45)58-36-59(53-31-29-50-33-51(62(5,6)7)32-49-28-30-52(58)61(53)60(49)50)66(55-15-11-9-13-40(55)2)57-35-48(23-17-42(57)4)46-26-20-44(38-64)21-27-46/h8-36H,1-7H3
InChIKeyDMGXPIGHQYZKFD-UHFFFAOYSA-N
MW851.11 g/mol
LogP17.13
Rot. Bonds8

About 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile

4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile (PubChem CID 129074143) has the molecular formula C62H50N4 and a molecular weight of 851.11 g/mol. Its IUPAC name is 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile
PubChem CID129074143
Molecular FormulaC62H50N4
Molecular Weight851.11 g/mol
Exact Mass850.40
IUPAC Name4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile
SMILESCc1ccccc1N(c1cc(-c2ccc(C#N)cc2)ccc1C)c1cc(N(c2ccccc2C)c2cc(-c3ccc(C#N)cc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C62H50N4/c1-39-12-8-10-14-54(39)65(56-34-47(22-16-41(56)3)45-24-18-43(37-63)19-25-45)58-36-59(53-31-29-50-33-51(62(5,6)7)32-49-28-30-52(58)61(53)60(49)50)66(55-15-11-9-13-40(55)2)57-35-48(23-17-42(57)4)46-26-20-44(38-64)21-27-46/h8-36H,1-7H3
InChIKeyDMGXPIGHQYZKFD-UHFFFAOYSA-N
XLogP17.13
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.11
LogP ≤ 517.13
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-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156
7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 129062943
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine
CID 129074075
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
CID 129062939
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062828
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
CID 140793577
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 130255800
4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile
CID 130255816
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
4-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,10-N-bis(2-methylphenyl)pyrene-4,10-diamine;7-tert-butyl-4-N,10-N-bis(2,5-dimethylphenyl)-4-N,10-N-bis(2-methyl-5-phenylphenyl)pyrene-4,10-diamine;7-tert-butyl-4-N,10-N-bis(2-methylphenyl)-4-N,10-N-diphenylpyrene-4,10-diamine;7-tert-butyl-4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 163610444

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile?
The IUPAC name of 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile (CID 129074143) is 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile?
The canonical SMILES for 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile is Cc1ccccc1N(c1cc(-c2ccc(C#N)cc2)ccc1C)c1cc(N(c2ccccc2C)c2cc(-c3ccc(C#N)cc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile?
The InChIKey is DMGXPIGHQYZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N4/c1-39-12-8-10-14-54(39)65(56-34-47(22-16-41(56)3)45-24-18-43(37-63)19-25-45)58-36-59(53-31-29-50-33-51(62(5,6)7)32-49-28-30-52(58)61(53)60(49)50)66(55-15-11-9-13-40(55)2)57-35-48(23-17-42(57)4)46-26-20-44(38-64)21-27-46/h8-36H,1-7H3.
What are the key properties of 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile?
4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile has a molecular weight of 851.11 g/mol, XLogP of 17.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile is sourced from PubChem (CID 129074143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).