7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole

C60H58N4O — CID 177128708

About 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole

7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole (PubChem CID 177128708) has the molecular formula C60H58N4O and a molecular weight of 861.21 g/mol. Its IUPAC name is 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole.

Molecular Properties

• Compound Name: 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole
• PubChem CID: 177128708
• Molecular Formula: C60H58N4O
• Molecular Weight: 861.21 g/mol
• Exact Mass: 860.52
• IUPAC Name: 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(CCCCC)c(CCC)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H58N4O/c1-6-8-11-25-45-36-53-52-33-32-49(40-57(52)64(56(53)37-44(45)20-7-2)58-38-46(34-35-61-58)60(3,4)5)65-48-27-18-26-47(39-48)62-41-63(55-31-17-16-30-54(55)62)59-50(42-21-12-9-13-22-42)28-19-29-51(59)43-23-14-10-15-24-43/h9-10,12-19,21-24,26-40H,6-8,11,20,25,41H2,1-5H3/i9D,10D,12D,13D,14D,15D,21D,22D,23D,24D
• InChIKey: UNHGICUHODMVTF-DNQKEPHMSA-N
• XLogP: 16.53
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.21
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole?

The IUPAC name of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole (CID 177128708) is 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole.

What is the SMILES notation for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole?

The canonical SMILES for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(CCCCC)c(CCC)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole?

The InChIKey is UNHGICUHODMVTF-DNQKEPHMSA-N. The full InChI is InChI=1S/C60H58N4O/c1-6-8-11-25-45-36-53-52-33-32-49(40-57(52)64(56(53)37-44(45)20-7-2)58-38-46(34-35-61-58)60(3,4)5)65-48-27-18-26-47(39-48)62-41-63(55-31-17-16-30-54(55)62)59-50(42-21-12-9-13-22-42)28-19-29-51(59)43-23-14-10-15-24-43/h9-10,12-19,21-24,26-40H,6-8,11,20,25,41H2,1-5H3/i9D,10D,12D,13D,14D,15D,21D,22D,23D,24D.

What are the key properties of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole?

7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole has a molecular weight of 861.21 g/mol, XLogP of 16.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole is sourced from PubChem (CID 177128708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).