2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine

C57H60N2 — CID 91347233

About 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine

2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine (PubChem CID 91347233) has the molecular formula C57H60N2 and a molecular weight of 773.12 g/mol. Its IUPAC name is 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine.

Molecular Properties

• Compound Name: 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
• PubChem CID: 91347233
• Molecular Formula: C57H60N2
• Molecular Weight: 773.12 g/mol
• Exact Mass: 772.48
• IUPAC Name: 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
• SMILES: CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4ccc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4c3c2)cc1
• InChI: InChI=1S/C57H60N2/c1-38(2)39-16-26-46(27-17-39)58(47-30-20-43(21-31-47)55(3,4)5)50-28-18-40-12-14-42-15-13-41-19-29-51(37-53(41)54(42)52(40)36-50)59(48-32-22-44(23-33-48)56(6,7)8)49-34-24-45(25-35-49)57(9,10)11/h12-38H,1-11H3
• InChIKey: XJZKEFICAXGKLK-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.12
LogP ≤ 5	17.10
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 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine?

The IUPAC name of 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine (CID 91347233) is 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine.

What is the SMILES notation for 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine?

The canonical SMILES for 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine is CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4ccc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4c3c2)cc1.

What is the InChIKey of 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine?

The InChIKey is XJZKEFICAXGKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N2/c1-38(2)39-16-26-46(27-17-39)58(47-30-20-43(21-31-47)55(3,4)5)50-28-18-40-12-14-42-15-13-41-19-29-51(37-53(41)54(42)52(40)36-50)59(48-32-22-44(23-33-48)56(6,7)8)49-34-24-45(25-35-49)57(9,10)11/h12-38H,1-11H3.

What are the key properties of 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine?

2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine has a molecular weight of 773.12 g/mol, XLogP of 17.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine is sourced from PubChem (CID 91347233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).