8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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

C64H56BN3 — CID 155618104

About 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 155618104) has the molecular formula C64H56BN3 and a molecular weight of 877.98 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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: 155618104
• Molecular Formula: C64H56BN3
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.46
• IUPAC Name: 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)cc(c31)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C64H56BN3/c1-41-19-33-56-54(35-41)65-55-36-42(2)20-34-57(55)67(50-29-25-48(26-30-50)64(6,7)8)61-40-51(39-60(62(61)65)66(56)49-27-23-47(24-28-49)63(3,4)5)68-58-37-45(43-15-11-9-12-16-43)21-31-52(58)53-32-22-46(38-59(53)68)44-17-13-10-14-18-44/h9-40H,1-8H3
• InChIKey: DLUUUXRUHOFNSJ-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	15.41
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 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 155618104) is 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)cc(c31)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 DLUUUXRUHOFNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN3/c1-41-19-33-56-54(35-41)65-55-36-42(2)20-34-57(55)67(50-29-25-48(26-30-50)64(6,7)8)61-40-51(39-60(62(61)65)66(56)49-27-23-47(24-28-49)63(3,4)5)68-58-37-45(43-15-11-9-12-16-43)21-31-52(58)53-32-22-46(38-59(53)68)44-17-13-10-14-18-44/h9-40H,1-8H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 877.98 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 155618104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).