8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C67H45BN2 — CID 169076810

About 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 169076810) has the molecular formula C67H45BN2 and a molecular weight of 888.92 g/mol. Its IUPAC name is 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 169076810
• Molecular Formula: C67H45BN2
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.37
• IUPAC Name: 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C67H45BN2/c1-6-23-46(24-7-1)53-34-22-35-54(47-25-8-2-9-26-47)66(53)70-63-40-21-19-38-60(63)68-59-37-18-17-36-57(59)67(50-27-10-3-11-28-50,51-29-12-4-13-30-51)58-44-49(45-64(70)65(58)68)48-41-42-62-56(43-48)55-33-16-20-39-61(55)69(62)52-31-14-5-15-32-52/h1-45H
• InChIKey: OJFWJCHAAZPNBD-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169076810) is 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is OJFWJCHAAZPNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45BN2/c1-6-23-46(24-7-1)53-34-22-35-54(47-25-8-2-9-26-47)66(53)70-63-40-21-19-38-60(63)68-59-37-18-17-36-57(59)67(50-27-10-3-11-28-50,51-29-12-4-13-30-51)58-44-49(45-64(70)65(58)68)48-41-42-62-56(43-48)55-33-16-20-39-61(55)69(62)52-31-14-5-15-32-52/h1-45H.

What are the key properties of 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 888.92 g/mol, XLogP of 14.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169076810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).