1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

C58H50N2 — CID 156558064

About 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (PubChem CID 156558064) has the molecular formula C58H50N2 and a molecular weight of 775.05 g/mol. Its IUPAC name is 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
• PubChem CID: 156558064
• Molecular Formula: C58H50N2
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.40
• IUPAC Name: 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(C)c(N(c2cc(C3=CC=CCC3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cccc5ccc2c3c54)c1
• InChI: InChI=1S/C58H50N2/c1-37-20-22-39(3)51(32-37)59(53-34-47(26-24-41(53)5)43-14-9-7-10-15-43)55-36-56(50-31-29-46-19-13-18-45-28-30-49(55)58(50)57(45)46)60(52-33-38(2)21-23-40(52)4)54-35-48(27-25-42(54)6)44-16-11-8-12-17-44/h7-11,13-16,18-36H,12,17H2,1-6H3
• InChIKey: UIXPGZIUWUMZDE-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The IUPAC name of 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (CID 156558064) is 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is Cc1ccc(C)c(N(c2cc(C3=CC=CCC3)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4ccccc4)ccc3C)c3ccc4cccc5ccc2c3c54)c1.

What is the InChIKey of 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The InChIKey is UIXPGZIUWUMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N2/c1-37-20-22-39(3)51(32-37)59(53-34-47(26-24-41(53)5)43-14-9-7-10-15-43)55-36-56(50-31-29-46-19-13-18-45-28-30-49(55)58(50)57(45)46)60(52-33-38(2)21-23-40(52)4)54-35-48(27-25-42(54)6)44-16-11-8-12-17-44/h7-11,13-16,18-36H,12,17H2,1-6H3.

What are the key properties of 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 775.05 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 156558064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).