N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine

C55H55N5 — CID 164845321

About N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine

N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine (PubChem CID 164845321) has the molecular formula C55H55N5 and a molecular weight of 792.12 g/mol. Its IUPAC name is N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine.

Molecular Properties

• Compound Name: N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine
• PubChem CID: 164845321
• Molecular Formula: C55H55N5
• Molecular Weight: 792.12 g/mol
• Exact Mass: 791.48
• IUPAC Name: N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])ccc1n2-c1nc2c(N(CNc3cccc(C(C)(C)C)c3)c3ccccc3C)cccc2n1-c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C55H55N5/c1-36-25-28-48-44(31-36)45-32-37(2)26-29-49(45)59(48)53-57-52-50(58(46-22-14-13-17-38(46)3)35-56-42-21-15-20-40(33-42)54(4,5)6)23-16-24-51(52)60(53)47-30-27-41(55(7,8)9)34-43(47)39-18-11-10-12-19-39/h10-34,56H,35H2,1-9H3/i1D3,2D3
• InChIKey: XRNSCXKNFCGAFC-WFGJKAKNSA-N
• XLogP: 14.52
• TPSA: 38.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.12
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine?

The IUPAC name of N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine (CID 164845321) is N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine.

What is the SMILES notation for N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine?

The canonical SMILES for N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine is [2H]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])ccc1n2-c1nc2c(N(CNc3cccc(C(C)(C)C)c3)c3ccccc3C)cccc2n1-c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine?

The InChIKey is XRNSCXKNFCGAFC-WFGJKAKNSA-N. The full InChI is InChI=1S/C55H55N5/c1-36-25-28-48-44(31-36)45-32-37(2)26-29-49(45)59(48)53-57-52-50(58(46-22-14-13-17-38(46)3)35-56-42-21-15-20-40(33-42)54(4,5)6)23-16-24-51(52)60(53)47-30-27-41(55(7,8)9)34-43(47)39-18-11-10-12-19-39/h10-34,56H,35H2,1-9H3/i1D3,2D3.

What are the key properties of N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine?

N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine has a molecular weight of 792.12 g/mol, XLogP of 14.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-4-yl]-N-(3-tert-butylphenyl)-N'-(2-methylphenyl)methanediamine is sourced from PubChem (CID 164845321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).