8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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

C65H66BN5 — CID 164941216

About 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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

8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164941216) has the molecular formula C65H66BN5 and a molecular weight of 928.09 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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: 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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: 164941216
• Molecular Formula: C65H66BN5
• Molecular Weight: 928.09 g/mol
• Exact Mass: 927.54
• IUPAC Name: 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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)c1ccc(N2c3cc(C4CCCCC4)ccc3B3c4ccc(C5CCCCC5)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1
• InChI: InChI=1S/C65H66BN5/c1-64(2,3)50-29-33-52(34-30-50)70-56-39-47(43-19-11-7-12-20-43)27-37-54(56)66-55-38-28-48(44-21-13-8-14-22-44)40-57(55)71(53-35-31-51(32-36-53)65(4,5)6)59-42-49(41-58(70)60(59)66)63-68-61(45-23-15-9-16-24-45)67-62(69-63)46-25-17-10-18-26-46/h9-10,15-18,23-44H,7-8,11-14,19-22H2,1-6H3
• InChIKey: MMGCFOCYZAJFOH-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.09
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164941216) is 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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)c1ccc(N2c3cc(C4CCCCC4)ccc3B3c4ccc(C5CCCCC5)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 MMGCFOCYZAJFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66BN5/c1-64(2,3)50-29-33-52(34-30-50)70-56-39-47(43-19-11-7-12-20-43)27-37-54(56)66-55-38-28-48(44-21-13-8-14-22-44)40-57(55)71(53-35-31-51(32-36-53)65(4,5)6)59-42-49(41-58(70)60(59)66)63-68-61(45-23-15-9-16-24-45)67-62(69-63)46-25-17-10-18-26-46/h9-10,15-18,23-44H,7-8,11-14,19-22H2,1-6H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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?

8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 928.09 g/mol, XLogP of 15.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164941216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).