3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole

C70H51BN4O2 — CID 166497045

About 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole

3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole (PubChem CID 166497045) has the molecular formula C70H51BN4O2 and a molecular weight of 1001.08 g/mol. Its IUPAC name is 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole.

Molecular Properties

• Compound Name: 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole
• PubChem CID: 166497045
• Molecular Formula: C70H51BN4O2
• Molecular Weight: 1001.08 g/mol
• Exact Mass: 1000.47
• IUPAC Name: 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)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(Oc4cc5c(cc4-c4ccccc4B4c6ccccc6Oc6ccccc64)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H51BN4O2/c1-70(2,3)49-40-41-72-68(42-49)75-61-35-15-11-29-55(61)56-44-57(54-28-10-12-32-58(54)71-59-33-13-18-38-65(59)77-66-39-19-14-34-60(66)71)67(45-64(56)75)76-51-27-20-26-50(43-51)73-46-74(63-37-17-16-36-62(63)73)69-52(47-22-6-4-7-23-47)30-21-31-53(69)48-24-8-5-9-25-48/h4-45H,1-3H3/i4D,5D,6D,7D,8D,9D,22D,23D,24D,25D
• InChIKey: CQFLEMXCMYSEAR-OELOCJPZSA-N
• XLogP: 14.91
• TPSA: 45.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.08
LogP ≤ 5	14.91
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole?

The IUPAC name of 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole (CID 166497045) is 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole.

What is the SMILES notation for 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole?

The canonical SMILES for 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)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(Oc4cc5c(cc4-c4ccccc4B4c6ccccc6Oc6ccccc64)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole?

The InChIKey is CQFLEMXCMYSEAR-OELOCJPZSA-N. The full InChI is InChI=1S/C70H51BN4O2/c1-70(2,3)49-40-41-72-68(42-49)75-61-35-15-11-29-55(61)56-44-57(54-28-10-12-32-58(54)71-59-33-13-18-38-65(59)77-66-39-19-14-34-60(66)71)67(45-64(56)75)76-51-27-20-26-50(43-51)73-46-74(63-37-17-16-36-62(63)73)69-52(47-22-6-4-7-23-47)30-21-31-53(69)48-24-8-5-9-25-48/h4-45H,1-3H3/i4D,5D,6D,7D,8D,9D,22D,23D,24D,25D.

What are the key properties of 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole?

3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole has a molecular weight of 1001.08 g/mol, XLogP of 14.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[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)carbazole is sourced from PubChem (CID 166497045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).