2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole

C68H55N5O — CID 172522384

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

2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole (PubChem CID 172522384) has the molecular formula C68H55N5O and a molecular weight of 968.28 g/mol. Its IUPAC name is 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
• PubChem CID: 172522384
• Molecular Formula: C68H55N5O
• Molecular Weight: 968.28 g/mol
• Exact Mass: 967.50
• IUPAC Name: 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2CCCC[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C68H55N5O/c1-68(2,3)49-39-40-69-67(42-49)73-63-38-35-51(72-61-31-12-10-27-57(61)58-28-11-13-32-62(58)72)44-60(63)59-37-36-53(45-66(59)73)74-52-25-18-24-50(43-52)71-46-70(64-33-14-15-34-65(64)71)41-17-16-26-56-54(47-20-6-4-7-21-47)29-19-30-55(56)48-22-8-5-9-23-48/h4-15,18-25,27-40,42-45H,16-17,26,41H2,1-3H3/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D
• InChIKey: SRKVHVHBDJSXCN-FGNXNOBTSA-N
• XLogP: 16.75
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.28
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole?

The IUPAC name of 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole (CID 172522384) is 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole.

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

The canonical SMILES for 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2CCCC[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is SRKVHVHBDJSXCN-FGNXNOBTSA-N. The full InChI is InChI=1S/C68H55N5O/c1-68(2,3)49-39-40-69-67(42-49)73-63-38-35-51(72-61-31-12-10-27-57(61)58-28-11-13-32-62(58)72)44-60(63)59-37-36-53(45-66(59)73)74-52-25-18-24-50(43-52)71-46-70(64-33-14-15-34-65(64)71)41-17-16-26-56-54(47-20-6-4-7-21-47)29-19-30-55(56)48-22-8-5-9-23-48/h4-15,18-25,27-40,42-45H,16-17,26,41H2,1-3H3/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D.

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

2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole has a molecular weight of 968.28 g/mol, XLogP of 16.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole is sourced from PubChem (CID 172522384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).