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

C70H53BN4O — CID 166497175

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

[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane (PubChem CID 166497175) has the molecular formula C70H53BN4O and a molecular weight of 987.09 g/mol. Its IUPAC name is [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane.

Molecular Properties

• Compound Name: [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane
• PubChem CID: 166497175
• Molecular Formula: C70H53BN4O
• Molecular Weight: 987.09 g/mol
• Exact Mass: 986.49
• IUPAC Name: [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7B(c7ccccc7)c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H53BN4O/c1-70(2,3)52-42-43-72-68(45-52)75-64-41-38-51(58-32-16-17-35-63(58)71(53-26-12-6-13-27-53)54-28-14-7-15-29-54)44-62(64)61-40-39-57(47-67(61)75)76-56-31-20-30-55(46-56)73-48-74(66-37-19-18-36-65(66)73)69-59(49-22-8-4-9-23-49)33-21-34-60(69)50-24-10-5-11-25-50/h4-47H,1-3H3/i4D,5D,8D,9D,10D,11D,22D,23D,24D,25D
• InChIKey: BXCCKWVVFCCKGQ-RIEHBWHFSA-N
• XLogP: 14.81
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.09
LogP ≤ 5	14.81
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane (CID 166497175) is [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane.

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

The canonical SMILES for [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7B(c7ccccc7)c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is BXCCKWVVFCCKGQ-RIEHBWHFSA-N. The full InChI is InChI=1S/C70H53BN4O/c1-70(2,3)52-42-43-72-68(45-52)75-64-41-38-51(58-32-16-17-35-63(58)71(53-26-12-6-13-27-53)54-28-14-7-15-29-54)44-62(64)61-40-39-57(47-67(61)75)76-56-31-20-30-55(46-56)73-48-74(66-37-19-18-36-65(66)73)69-59(49-22-8-4-9-23-49)33-21-34-60(69)50-24-10-5-11-25-50/h4-47H,1-3H3/i4D,5D,8D,9D,10D,11D,22D,23D,24D,25D.

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

[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane has a molecular weight of 987.09 g/mol, XLogP of 14.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane is sourced from PubChem (CID 166497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).