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

C64H60N2 — CID 129062715

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

1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062715) has the molecular formula C64H60N2 and a molecular weight of 857.20 g/mol. Its IUPAC name is 1-N,6-N-bis(3-ethylphenyl)-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(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062715
• Molecular Formula: C64H60N2
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.48
• IUPAC Name: 1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CCc1cccc(N(c2c(C)cccc2-c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5cccc(CC)c5)c5c(C)cccc5-c5ccccc5)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C64H60N2/c1-9-45-23-19-29-49(37-45)65(63-43(7)21-17-31-51(63)47-25-13-11-14-26-47)59-39-57(41(3)4)53-34-36-56-60(40-58(42(5)6)54-33-35-55(59)61(53)62(54)56)66(50-30-20-24-46(10-2)38-50)64-44(8)22-18-32-52(64)48-27-15-12-16-28-48/h11-42H,9-10H2,1-8H3
• InChIKey: ITXVLOGSFCYUCT-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	18.85
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-ethylphenyl)-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(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062715) is 1-N,6-N-bis(3-ethylphenyl)-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(3-ethylphenyl)-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(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CCc1cccc(N(c2c(C)cccc2-c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5cccc(CC)c5)c5c(C)cccc5-c5ccccc5)cc(C(C)C)c5ccc2c3c54)c1.

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

The InChIKey is ITXVLOGSFCYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2/c1-9-45-23-19-29-49(37-45)65(63-43(7)21-17-31-51(63)47-25-13-11-14-26-47)59-39-57(41(3)4)53-34-36-56-60(40-58(42(5)6)54-33-35-55(59)61(53)62(54)56)66(50-30-20-24-46(10-2)38-50)64-44(8)22-18-32-52(64)48-27-15-12-16-28-48/h11-42H,9-10H2,1-8H3.

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

1-N,6-N-bis(3-ethylphenyl)-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 18.85, 12 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-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).