2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole

C59H46N4O — CID 171608956

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole (PubChem CID 171608956) has the molecular formula C59H46N4O and a molecular weight of 837.11 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole
• PubChem CID: 171608956
• Molecular Formula: C59H46N4O
• Molecular Weight: 837.11 g/mol
• Exact Mass: 836.43
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(CC)CC)ccn6)c5c4)c3)c3ccc(-c4ccccc4)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C59H46N4O/c1-3-41(4-2)46-34-35-60-58(37-46)63-54-29-15-14-26-52(54)53-32-31-49(39-56(53)63)64-48-25-16-24-47(38-48)61-40-62(57-36-45(30-33-55(57)61)42-18-8-5-9-19-42)59-50(43-20-10-6-11-21-43)27-17-28-51(59)44-22-12-7-13-23-44/h5-39,41H,3-4H2,1-2H3/i6D,7D,10D,11D,12D,13D,20D,21D,22D,23D
• InChIKey: GRYKSFBTUVRWDW-MSQMBMAKSA-N
• XLogP: 14.90
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.11
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole (CID 171608956) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(CC)CC)ccn6)c5c4)c3)c3ccc(-c4ccccc4)cc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole?

The InChIKey is GRYKSFBTUVRWDW-MSQMBMAKSA-N. The full InChI is InChI=1S/C59H46N4O/c1-3-41(4-2)46-34-35-60-58(37-46)63-54-29-15-14-26-52(54)53-32-31-49(39-56(53)63)64-48-25-16-24-47(38-48)61-40-62(57-36-45(30-33-55(57)61)42-18-8-5-9-19-42)59-50(43-20-10-6-11-21-43)27-17-28-51(59)44-22-12-7-13-23-44/h5-39,41H,3-4H2,1-2H3/i6D,7D,10D,11D,12D,13D,20D,21D,22D,23D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole has a molecular weight of 837.11 g/mol, XLogP of 14.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171608956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).