11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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

C91H104BN3 — CID 164941380

About 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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 164941380) has the molecular formula C91H104BN3 and a molecular weight of 1250.67 g/mol. Its IUPAC name is 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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: 164941380
• Molecular Formula: C91H104BN3
• Molecular Weight: 1250.67 g/mol
• Exact Mass: 1249.83
• IUPAC Name: 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C91H104BN3/c1-84(2,3)65-35-37-79-75(55-65)92-76-56-66(85(4,5)6)36-38-80(76)95(74-53-71(90(19,20)21)52-72(54-74)91(22,23)24)82-49-64(48-81(83(82)92)94(79)73-44-59(57-31-27-25-28-32-57)39-60(45-73)58-33-29-26-30-34-58)78-47-62(61-40-67(86(7,8)9)50-68(41-61)87(10,11)12)46-77(93-78)63-42-69(88(13,14)15)51-70(43-63)89(16,17)18/h25-56H,1-24H3
• InChIKey: ASBBBTNSWCNCSJ-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.67
LogP ≤ 5	23.88
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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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 164941380) is 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3cc(-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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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 ASBBBTNSWCNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H104BN3/c1-84(2,3)65-35-37-79-75(55-65)92-76-56-66(85(4,5)6)36-38-80(76)95(74-53-71(90(19,20)21)52-72(54-74)91(22,23)24)82-49-64(48-81(83(82)92)94(79)73-44-59(57-31-27-25-28-32-57)39-60(45-73)58-33-29-26-30-34-58)78-47-62(61-40-67(86(7,8)9)50-68(41-61)87(10,11)12)46-77(93-78)63-42-69(88(13,14)15)51-70(43-63)89(16,17)18/h25-56H,1-24H3.

What are the key properties of 11-[4,6-bis(3,5-ditert-butylphenyl)-2-pyridinyl]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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 1250.67 g/mol, XLogP of 23.88, 7 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]-4,18-ditert-butyl-8-(3,5-ditert-butylphenyl)-14-(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 164941380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).