1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H68N2 — CID 129062791

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062791) has the molecular formula C68H68N2 and a molecular weight of 913.31 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062791
• Molecular Formula: C68H68N2
• Molecular Weight: 913.31 g/mol
• Exact Mass: 912.54
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2cc(-c3c(C)cccc3C)ccc2C)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(-c6c(C)cccc6C)ccc5C)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C68H68N2/c1-39(2)59-37-63(69(53-31-41(5)29-42(6)32-53)61-35-51(23-21-45(61)9)65-47(11)17-15-18-48(65)12)57-28-26-56-60(40(3)4)38-64(58-27-25-55(59)67(57)68(56)58)70(54-33-43(7)30-44(8)34-54)62-36-52(24-22-46(62)10)66-49(13)19-16-20-50(66)14/h15-40H,1-14H3
• InChIKey: DTNZVSGZXBYBGX-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.31
LogP ≤ 5	20.19
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,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062791) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cc(C)cc(N(c2cc(-c3c(C)cccc3C)ccc2C)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(-c6c(C)cccc6C)ccc5C)cc(C(C)C)c5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is DTNZVSGZXBYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2/c1-39(2)59-37-63(69(53-31-41(5)29-42(6)32-53)61-35-51(23-21-45(61)9)65-47(11)17-15-18-48(65)12)57-28-26-56-60(40(3)4)38-64(58-27-25-55(59)67(57)68(56)58)70(54-33-43(7)30-44(8)34-54)62-36-52(24-22-46(62)10)66-49(13)19-16-20-50(66)14/h15-40H,1-14H3.

What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 913.31 g/mol, XLogP of 20.19, 10 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(3,5-dimethylphenyl)-1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).