1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H68N2 — CID 129062741

About 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062741) has the molecular formula C68H68N2 and a molecular weight of 913.31 g/mol. Its IUPAC name is 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062741
• Molecular Formula: C68H68N2
• Molecular Weight: 913.31 g/mol
• Exact Mass: 912.54
• IUPAC Name: 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1N(c1cc(-c2ccccc2)ccc1C(C)(C)C)c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cc(-c5ccccc5)ccc4C(C)(C)C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C68H68N2/c1-43(2)55-41-61(69(59-29-21-19-23-45(59)5)63-39-49(47-25-15-13-16-26-47)31-37-57(63)67(7,8)9)53-36-34-52-56(44(3)4)42-62(54-35-33-51(55)65(53)66(52)54)70(60-30-22-20-24-46(60)6)64-40-50(48-27-17-14-18-28-48)32-38-58(64)68(10,11)12/h13-44H,1-12H3
• InChIKey: DPJHHLTWVUIFLO-UHFFFAOYSA-N
• XLogP: 20.32
• 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	20.32
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-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062741) is 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccccc1N(c1cc(-c2ccccc2)ccc1C(C)(C)C)c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cc(-c5ccccc5)ccc4C(C)(C)C)cc(C(C)C)c4ccc1c2c43.

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

The InChIKey is DPJHHLTWVUIFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2/c1-43(2)55-41-61(69(59-29-21-19-23-45(59)5)63-39-49(47-25-15-13-16-26-47)31-37-57(63)67(7,8)9)53-36-34-52-56(44(3)4)42-62(54-35-33-51(55)65(53)66(52)54)70(60-30-22-20-24-46(60)6)64-40-50(48-27-17-14-18-28-48)32-38-58(64)68(10,11)12/h13-44H,1-12H3.

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

1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 913.31 g/mol, XLogP of 20.32, 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-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).