11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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

C94H95BN4 — CID 164941536

About 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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 164941536) has the molecular formula C94H95BN4 and a molecular weight of 1291.63 g/mol. Its IUPAC name is 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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: 164941536
• Molecular Formula: C94H95BN4
• Molecular Weight: 1291.63 g/mol
• Exact Mass: 1290.76
• IUPAC Name: 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc(C(C)(C)C)ccc3B5c3ccc(C(C)(C)C)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H95BN4/c1-89(2,3)71-39-41-79-83(57-71)98(77-49-64(60-31-23-19-24-32-60)43-65(50-77)61-33-25-20-26-34-61)85-53-69(82-59-81(68-45-73(91(7,8)9)55-74(46-68)92(10,11)12)96-88(97-82)70-47-75(93(13,14)15)56-76(48-70)94(16,17)18)54-86-87(85)95(79)80-42-40-72(90(4,5)6)58-84(80)99(86)78-51-66(62-35-27-21-28-36-62)44-67(52-78)63-37-29-22-30-38-63/h19-59H,1-18H3
• InChIKey: ILWDICZXRJBIKP-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1291.63
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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 164941536) is 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc(C(C)(C)C)ccc3B5c3ccc(C(C)(C)C)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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 ILWDICZXRJBIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H95BN4/c1-89(2,3)71-39-41-79-83(57-71)98(77-49-64(60-31-23-19-24-32-60)43-65(50-77)61-33-25-20-26-34-61)85-53-69(82-59-81(68-45-73(91(7,8)9)55-74(46-68)92(10,11)12)96-88(97-82)70-47-75(93(13,14)15)56-76(48-70)94(16,17)18)54-86-87(85)95(79)80-42-40-72(90(4,5)6)58-84(80)99(86)78-51-66(62-35-27-21-28-36-62)44-67(52-78)63-37-29-22-30-38-63/h19-59H,1-18H3.

What are the key properties of 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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 1291.63 g/mol, XLogP of 24.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-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 164941536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).