4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C80H72BN3 — CID 168759943

About 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 168759943) has the molecular formula C80H72BN3 and a molecular weight of 1086.29 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 168759943
• Molecular Formula: C80H72BN3
• Molecular Weight: 1086.29 g/mol
• Exact Mass: 1085.58
• IUPAC Name: 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cc(C)c(N2c3cc(-c4ccccc4)c(C(C)(C)C)cc3B3c4cc(C(C)(C)C)c(-c5ccccc5)cc4N(c4c(C)cc(C)cc4C)c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc2c43)c(C)c1
• InChI: InChI=1S/C80H72BN3/c1-49-37-51(3)77(52(4)38-49)83-72-45-62(57-29-21-15-22-30-57)66(79(7,8)9)47-68(72)81-69-48-67(80(10,11)12)63(58-31-23-16-24-32-58)46-73(69)84(78-53(5)39-50(2)40-54(78)6)75-44-61(43-74(83)76(75)81)82-70-35-33-59(55-25-17-13-18-26-55)41-64(70)65-42-60(34-36-71(65)82)56-27-19-14-20-28-56/h13-48H,1-12H3
• InChIKey: OBOPVBZTOXNCJI-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.29
LogP ≤ 5	19.98
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 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168759943) is 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc(C)c(N2c3cc(-c4ccccc4)c(C(C)(C)C)cc3B3c4cc(C(C)(C)C)c(-c5ccccc5)cc4N(c4c(C)cc(C)cc4C)c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc2c43)c(C)c1.

What is the InChIKey of 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is OBOPVBZTOXNCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72BN3/c1-49-37-51(3)77(52(4)38-49)83-72-45-62(57-29-21-15-22-30-57)66(79(7,8)9)47-68(72)81-69-48-67(80(10,11)12)63(58-31-23-16-24-32-58)46-73(69)84(78-53(5)39-50(2)40-54(78)6)75-44-61(43-74(83)76(75)81)82-70-35-33-59(55-25-17-13-18-26-55)41-64(70)65-42-60(34-36-71(65)82)56-27-19-14-20-28-56/h13-48H,1-12H3.

What are the key properties of 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1086.29 g/mol, XLogP of 19.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-(3,6-diphenylcarbazol-9-yl)-5,17-diphenyl-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 168759943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).