11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C99H100BN3 — CID 164941610

About 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 164941610) has the molecular formula C99H100BN3 and a molecular weight of 1342.72 g/mol. Its IUPAC name is 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 164941610
• Molecular Formula: C99H100BN3
• Molecular Weight: 1342.72 g/mol
• Exact Mass: 1341.80
• IUPAC Name: 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc(C6CCCCC6)ccc3B5c3ccc(C5CCCCC5)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C99H100BN3/c1-96(2,3)81-49-77(50-82(63-81)97(4,5)6)78-57-89(79-51-83(98(7,8)9)64-84(52-79)99(10,11)12)101-90(58-78)80-61-93-95-94(62-80)103(86-55-75(69-39-27-17-28-40-69)48-76(56-86)70-41-29-18-30-42-70)92-60-72(66-33-21-14-22-34-66)44-46-88(92)100(95)87-45-43-71(65-31-19-13-20-32-65)59-91(87)102(93)85-53-73(67-35-23-15-24-36-67)47-74(54-85)68-37-25-16-26-38-68/h15-18,23-30,35-66H,13-14,19-22,31-34H2,1-12H3
• InChIKey: NIDVHHKOEKEIBG-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.72
LogP ≤ 5	26.12
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-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 164941610) is 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc(C6CCCCC6)ccc3B5c3ccc(C5CCCCC5)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is NIDVHHKOEKEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H100BN3/c1-96(2,3)81-49-77(50-82(63-81)97(4,5)6)78-57-89(79-51-83(98(7,8)9)64-84(52-79)99(10,11)12)101-90(58-78)80-61-93-95-94(62-80)103(86-55-75(69-39-27-17-28-40-69)48-76(56-86)70-41-29-18-30-42-70)92-60-72(66-33-21-14-22-34-66)44-46-88(92)100(95)87-45-43-71(65-31-19-13-20-32-65)59-91(87)102(93)85-53-73(67-35-23-15-24-36-67)47-74(54-85)68-37-25-16-26-38-68/h15-18,23-30,35-66H,13-14,19-22,31-34H2,1-12H3.

What are the key properties of 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1342.72 g/mol, XLogP of 26.12, 11 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-ditert-butylphenyl)-2-pyridinyl]-5,17-dicyclohexyl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 164941610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).