1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine

C56H44N2 — CID 129062606

IUPAC1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2C)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(-c6ccccc6)cc5C)ccc5ccc2c3c54)cc1
InChIInChI=1S/C56H44N2/c1-37-15-25-47(26-16-37)57(51-31-23-45(35-39(51)3)41-11-7-5-8-12-41)53-33-21-43-20-30-50-54(34-22-44-19-29-49(53)55(43)56(44)50)58(48-27-17-38(2)18-28-48)52-32-24-46(36-40(52)4)42-13-9-6-10-14-42/h5-36H,1-4H3
InChIKeyWXHLFLBQKVDLQZ-UHFFFAOYSA-N
MW744.98 g/mol
LogP16.09
Rot. Bonds8

About 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062606) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
PubChem CID129062606
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2C)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(-c6ccccc6)cc5C)ccc5ccc2c3c54)cc1
InChIInChI=1S/C56H44N2/c1-37-15-25-47(26-16-37)57(51-31-23-45(35-39(51)3)41-11-7-5-8-12-41)53-33-21-43-20-30-50-54(34-22-44-19-29-49(53)55(43)56(44)50)58(48-27-17-38(2)18-28-48)52-32-24-46(36-40(52)4)42-13-9-6-10-14-42/h5-36H,1-4H3
InChIKeyWXHLFLBQKVDLQZ-UHFFFAOYSA-N
XLogP16.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 516.09
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

2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
6-methyl-N-[2-methyl-4-[3-methyl-4-(N-(6-methylnaphthalen-1-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 67816340
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 88940070
2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 129062954
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-methylphenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159632080
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine (CID 129062606) is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine is Cc1ccc(N(c2ccc(-c3ccccc3)cc2C)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(-c6ccccc6)cc5C)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is WXHLFLBQKVDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-37-15-25-47(26-16-37)57(51-31-23-45(35-39(51)3)41-11-7-5-8-12-41)53-33-21-43-20-30-50-54(34-22-44-19-29-49(53)55(43)56(44)50)58(48-27-17-38(2)18-28-48)52-32-24-46(36-40(52)4)42-13-9-6-10-14-42/h5-36H,1-4H3.
What are the key properties of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 744.98 g/mol, XLogP of 16.09, 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(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).