7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine

C64H60N2 — CID 129062905

About 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine (PubChem CID 129062905) has the molecular formula C64H60N2 and a molecular weight of 857.20 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
• PubChem CID: 129062905
• Molecular Formula: C64H60N2
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.48
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
• SMILES: Cc1cccc(N(c2cc(-c3ccccc3)ccc2C(C)C)c2cc(N(c3cccc(C)c3)c3cc(-c4ccccc4)ccc3C(C)C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1
• InChI: InChI=1S/C64H60N2/c1-41(2)54-30-26-47(45-20-12-10-13-21-45)38-58(54)65(52-24-16-18-43(5)34-52)60-40-61(57-33-29-50-37-51(64(7,8)9)36-49-28-32-56(60)63(57)62(49)50)66(53-25-17-19-44(6)35-53)59-39-48(27-31-55(59)42(3)4)46-22-14-11-15-23-46/h10-42H,1-9H3
• InChIKey: DRILPYASKKGNTR-UHFFFAOYSA-N
• XLogP: 19.02
• 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	19.02
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 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine (CID 129062905) is 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine is Cc1cccc(N(c2cc(-c3ccccc3)ccc2C(C)C)c2cc(N(c3cccc(C)c3)c3cc(-c4ccccc4)ccc3C(C)C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine?

The InChIKey is DRILPYASKKGNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2/c1-41(2)54-30-26-47(45-20-12-10-13-21-45)38-58(54)65(52-24-16-18-43(5)34-52)60-40-61(57-33-29-50-37-51(64(7,8)9)36-49-28-32-56(60)63(57)62(49)50)66(53-25-17-19-44(6)35-53)59-39-48(27-31-55(59)42(3)4)46-22-14-11-15-23-46/h10-42H,1-9H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine has a molecular weight of 857.20 g/mol, XLogP of 19.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129062905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).