11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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

C98H87BN4 — CID 164941632

About 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941632) has the molecular formula C98H87BN4 and a molecular weight of 1331.61 g/mol. Its IUPAC name is 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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: 164941632
• Molecular Formula: C98H87BN4
• Molecular Weight: 1331.61 g/mol
• Exact Mass: 1330.70
• IUPAC Name: 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C98H87BN4/c1-95(2,3)79-49-76(50-80(61-79)96(4,5)6)87-63-88(77-51-81(97(7,8)9)62-82(52-77)98(10,11)12)101-94(100-87)78-59-91-93-92(60-78)103(84-55-74(68-39-27-17-28-40-68)48-75(56-84)69-41-29-18-30-42-69)90-58-71(65-33-21-14-22-34-65)44-46-86(90)99(93)85-45-43-70(64-31-19-13-20-32-64)57-89(85)102(91)83-53-72(66-35-23-15-24-36-66)47-73(54-83)67-37-25-16-26-38-67/h13-63H,1-12H3
• InChIKey: WPQMHRXMJLYDKE-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.61
LogP ≤ 5	24.75
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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941632) is 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 WPQMHRXMJLYDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H87BN4/c1-95(2,3)79-49-76(50-80(61-79)96(4,5)6)87-63-88(77-51-81(97(7,8)9)62-82(52-77)98(10,11)12)101-94(100-87)78-59-91-93-92(60-78)103(84-55-74(68-39-27-17-28-40-68)48-75(56-84)69-41-29-18-30-42-69)90-58-71(65-33-21-14-22-34-65)44-46-86(90)99(93)85-45-43-70(64-31-19-13-20-32-64)57-89(85)102(91)83-53-72(66-35-23-15-24-36-66)47-73(54-83)67-37-25-16-26-38-67/h13-63H,1-12H3.

What are the key properties of 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 1331.61 g/mol, XLogP of 24.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).