4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine

C85H78BN5O — CID 162704517

About 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine

4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine (PubChem CID 162704517) has the molecular formula C85H78BN5O and a molecular weight of 1196.40 g/mol. Its IUPAC name is 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine
• PubChem CID: 162704517
• Molecular Formula: C85H78BN5O
• Molecular Weight: 1196.40 g/mol
• Exact Mass: 1195.63
• IUPAC Name: 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(C7=CC=CN8B7C=Cc7ccccc78)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C85H78BN5O/c1-54(2)62-48-74(55(3)4)83(75(49-62)56(5)6)63-46-67(88-53-89(79-32-18-17-31-78(79)88)84-70(59-21-9-7-10-22-59)27-19-28-71(84)60-23-11-8-12-24-60)51-69(47-63)92-68-34-35-73-72-26-14-16-30-77(72)91(80(73)52-68)82-50-64(37-39-87-82)85(65-42-57-41-58(44-65)45-66(85)43-57)81-33-20-40-90-76-29-15-13-25-61(76)36-38-86(81)90/h7-40,46-52,54-58,65-66H,41-45,53H2,1-6H3
• InChIKey: PXHJWZJQXNNMAB-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 36.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.40
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine?

The IUPAC name of 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine (CID 162704517) is 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine.

What is the SMILES notation for 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine?

The canonical SMILES for 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine is CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(C7=CC=CN8B7C=Cc7ccccc78)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.

What is the InChIKey of 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine?

The InChIKey is PXHJWZJQXNNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H78BN5O/c1-54(2)62-48-74(55(3)4)83(75(49-62)56(5)6)63-46-67(88-53-89(79-32-18-17-31-78(79)88)84-70(59-21-9-7-10-22-59)27-19-28-71(84)60-23-11-8-12-24-60)51-69(47-63)92-68-34-35-73-72-26-14-16-30-77(72)91(80(73)52-68)82-50-64(37-39-87-82)85(65-42-57-41-58(44-65)45-66(85)43-57)81-33-20-40-90-76-29-15-13-25-61(76)36-38-86(81)90/h7-40,46-52,54-58,65-66H,41-45,53H2,1-6H3.

What are the key properties of 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine?

4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine has a molecular weight of 1196.40 g/mol, XLogP of 22.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine is sourced from PubChem (CID 162704517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).