3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine

C46H40N2 — CID 59645632

About 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine

3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine (PubChem CID 59645632) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 59645632
• Molecular Formula: C46H40N2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.32
• IUPAC Name: 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2cc(C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C)c5)cc(C)c5ccc2c3c54)c1
• InChI: InChI=1S/C46H40N2/c1-29-11-7-15-35(23-29)47(36-16-8-12-30(2)24-36)43-27-33(5)39-20-22-42-44(28-34(6)40-19-21-41(43)45(39)46(40)42)48(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-28H,1-6H3
• InChIKey: YKPGSOZRMPMABD-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	13.37
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 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine (CID 59645632) is 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine is Cc1cccc(N(c2cccc(C)c2)c2cc(C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C)c5)cc(C)c5ccc2c3c54)c1.

What is the InChIKey of 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine?

The InChIKey is YKPGSOZRMPMABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2/c1-29-11-7-15-35(23-29)47(36-16-8-12-30(2)24-36)43-27-33(5)39-20-22-42-44(28-34(6)40-19-21-41(43)45(39)46(40)42)48(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-28H,1-6H3.

What are the key properties of 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine?

3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine has a molecular weight of 620.84 g/mol, XLogP of 13.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59645632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).