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

C64H66N4O — CID 177128681

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole (PubChem CID 177128681) has the molecular formula C64H66N4O and a molecular weight of 917.32 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole
• PubChem CID: 177128681
• Molecular Formula: C64H66N4O
• Molecular Weight: 917.32 g/mol
• Exact Mass: 916.59
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(CC(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6c(CCC)c(CCCCC)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H66N4O/c1-8-10-13-22-48-31-34-59-62(53(48)21-9-2)54-33-32-52(42-60(54)68(59)61-40-49(35-36-65-61)64(5,6)7)69-51-28-20-27-50(41-51)66-43-67(58-30-19-18-29-57(58)66)63-55(46-23-14-11-15-24-46)38-45(37-44(3)4)39-56(63)47-25-16-12-17-26-47/h11-12,14-20,23-36,38-42,44H,8-10,13,21-22,37,43H2,1-7H3/i11D,12D,14D,15D,16D,17D,23D,24D,25D,26D
• InChIKey: ICGFRLQQAMFBQU-RSELLTKXSA-N
• XLogP: 17.73
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.32
LogP ≤ 5	17.73
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole (CID 177128681) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(CC(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6c(CCC)c(CCCCC)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is ICGFRLQQAMFBQU-RSELLTKXSA-N. The full InChI is InChI=1S/C64H66N4O/c1-8-10-13-22-48-31-34-59-62(53(48)21-9-2)54-33-32-52(42-60(54)68(59)61-40-49(35-36-65-61)64(5,6)7)69-51-28-20-27-50(41-51)66-43-67(58-30-19-18-29-57(58)66)63-55(46-23-14-11-15-24-46)38-45(37-44(3)4)39-56(63)47-25-16-12-17-26-47/h11-12,14-20,23-36,38-42,44H,8-10,13,21-22,37,43H2,1-7H3/i11D,12D,14D,15D,16D,17D,23D,24D,25D,26D.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole has a molecular weight of 917.32 g/mol, XLogP of 17.73, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole is sourced from PubChem (CID 177128681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).