1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C64H60N2 — CID 129062703

About 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062703) has the molecular formula C64H60N2 and a molecular weight of 857.20 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062703
• Molecular Formula: C64H60N2
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.48
• IUPAC Name: 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1N(c1c(C)cccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4c(C)cccc4C)c4c(C)cccc4-c4ccccc4)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C64H60N2/c1-39(2)55-37-57(65(61-41(5)21-17-22-42(61)6)63-45(9)25-19-31-49(63)47-27-13-11-14-28-47)53-36-34-52-56(40(3)4)38-58(54-35-33-51(55)59(53)60(52)54)66(62-43(7)23-18-24-44(62)8)64-46(10)26-20-32-50(64)48-29-15-12-16-30-48/h11-40H,1-10H3
• InChIKey: ZYBIXJRGIJASSH-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	18.95
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(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062703) is 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cccc(C)c1N(c1c(C)cccc1-c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4c(C)cccc4C)c4c(C)cccc4-c4ccccc4)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is ZYBIXJRGIJASSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2/c1-39(2)55-37-57(65(61-41(5)21-17-22-42(61)6)63-45(9)25-19-31-49(63)47-27-13-11-14-28-47)53-36-34-52-56(40(3)4)38-58(54-35-33-51(55)59(53)60(52)54)66(62-43(7)23-18-24-44(62)8)64-46(10)26-20-32-50(64)48-29-15-12-16-30-48/h11-40H,1-10H3.

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

1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 857.20 g/mol, XLogP of 18.95, 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(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).