9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C66H51N5O — CID 171610711

About 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 171610711) has the molecular formula C66H51N5O and a molecular weight of 949.28 g/mol. Its IUPAC name is 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 171610711
• Molecular Formula: C66H51N5O
• Molecular Weight: 949.28 g/mol
• Exact Mass: 948.53
• IUPAC Name: 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c5c6ccccc6n(-c6cc(C([2H])(C)C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H51N5O/c1-44(66(2,3)4)47-37-38-67-63(39-47)71-58-34-16-13-29-55(58)64-61(70-56-32-14-11-27-53(56)54-28-12-15-33-57(54)70)41-50(42-62(64)71)72-49-26-19-25-48(40-49)68-43-69(60-36-18-17-35-59(60)68)65-51(45-21-7-5-8-22-45)30-20-31-52(65)46-23-9-6-10-24-46/h5-42,44H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,21D,22D,23D,24D,27D,28D,32D,33D,44D
• InChIKey: JEXGECSKOPSRRM-NQTJOSPCSA-N
• XLogP: 16.57
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.28
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 171610711) is 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c5c6ccccc6n(-c6cc(C([2H])(C)C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is JEXGECSKOPSRRM-NQTJOSPCSA-N. The full InChI is InChI=1S/C66H51N5O/c1-44(66(2,3)4)47-37-38-67-63(39-47)71-58-34-16-13-29-55(58)64-61(70-56-32-14-11-27-53(56)54-28-12-15-33-57(54)70)41-50(42-62(64)71)72-49-26-19-25-48(40-49)68-43-69(60-36-18-17-35-59(60)68)65-51(45-21-7-5-8-22-45)30-20-31-52(65)46-23-9-6-10-24-46/h5-42,44H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,21D,22D,23D,24D,27D,28D,32D,33D,44D.

What are the key properties of 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 949.28 g/mol, XLogP of 16.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazol-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 171610711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).