1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

C60H52N2 — CID 129062643

IUPAC1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
SMILESCc1ccccc1N(c1cc(-c2c(C)cccc2C)ccc1C)c1ccc2ccc3c(N(c4ccccc4C)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C60H52N2/c1-37-15-9-11-21-51(37)61(55-35-47(25-23-39(55)3)57-41(5)17-13-18-42(57)6)53-33-29-45-28-32-50-54(34-30-46-27-31-49(53)59(45)60(46)50)62(52-22-12-10-16-38(52)2)56-36-48(26-24-40(56)4)58-43(7)19-14-20-44(58)8/h9-36H,1-8H3
InChIKeyVQNFCARFOFZUOF-UHFFFAOYSA-N
MW801.09 g/mol
LogP17.32
Rot. Bonds8

About 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (PubChem CID 129062643) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
PubChem CID129062643
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
SMILESCc1ccccc1N(c1cc(-c2c(C)cccc2C)ccc1C)c1ccc2ccc3c(N(c4ccccc4C)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C60H52N2/c1-37-15-9-11-21-51(37)61(55-35-47(25-23-39(55)3)57-41(5)17-13-18-42(57)6)53-33-29-45-28-32-50-54(34-30-46-27-31-49(53)59(45)60(46)50)62(52-22-12-10-16-38(52)2)56-36-48(26-24-40(56)4)58-43(7)19-14-20-44(58)8/h9-36H,1-8H3
InChIKeyVQNFCARFOFZUOF-UHFFFAOYSA-N
XLogP17.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062605
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646
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
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062553
6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
CID 156636259
1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
CID 129062966
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
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
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine
CID 58322207

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (CID 129062643) is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is Cc1ccccc1N(c1cc(-c2c(C)cccc2C)ccc1C)c1ccc2ccc3c(N(c4ccccc4C)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?
The InChIKey is VQNFCARFOFZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-37-15-9-11-21-51(37)61(55-35-47(25-23-39(55)3)57-41(5)17-13-18-42(57)6)53-33-29-45-28-32-50-54(34-30-46-27-31-49(53)59(45)60(46)50)62(52-22-12-10-16-38(52)2)56-36-48(26-24-40(56)4)58-43(7)19-14-20-44(58)8/h9-36H,1-8H3.
What are the key properties of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).