11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C95H64BN3 — CID 164941606

About 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 164941606) has the molecular formula C95H64BN3 and a molecular weight of 1258.39 g/mol. Its IUPAC name is 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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: 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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: 164941606
• Molecular Formula: C95H64BN3
• Molecular Weight: 1258.39 g/mol
• Exact Mass: 1257.52
• IUPAC Name: 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1
• InChI: InChI=1S/C95H64BN3/c1-9-29-65(30-10-1)73-49-74(66-31-11-2-12-32-66)52-77(51-73)82-61-89(83-55-75(67-33-13-3-14-34-67)50-76(56-83)68-35-15-4-16-36-68)97-90(62-82)84-63-93-95-94(64-84)99(86-59-80(71-41-21-7-22-42-71)54-81(60-86)72-43-23-8-24-44-72)92-48-28-26-46-88(92)96(95)87-45-25-27-47-91(87)98(93)85-57-78(69-37-17-5-18-38-69)53-79(58-85)70-39-19-6-20-40-70/h1-64H
• InChIKey: CPGIPPMFJCTQGV-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.39
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 164941606) is 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1.

What is the InChIKey of 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 CPGIPPMFJCTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H64BN3/c1-9-29-65(30-10-1)73-49-74(66-31-11-2-12-32-66)52-77(51-73)82-61-89(83-55-75(67-33-13-3-14-34-67)50-76(56-83)68-35-15-4-16-36-68)97-90(62-82)84-63-93-95-94(64-84)99(86-59-80(71-41-21-7-22-42-71)54-81(60-86)72-43-23-8-24-44-72)92-48-28-26-46-88(92)96(95)87-45-25-27-47-91(87)98(93)85-57-78(69-37-17-5-18-38-69)53-79(58-85)70-39-19-6-20-40-70/h1-64H.

What are the key properties of 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 1258.39 g/mol, XLogP of 23.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4,6-bis(3,5-diphenylphenyl)-2-pyridinyl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-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 164941606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).