11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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

C88H64BN3 — CID 169076506

About 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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 169076506) has the molecular formula C88H64BN3 and a molecular weight of 1174.31 g/mol. Its IUPAC name is 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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: 169076506
• Molecular Formula: C88H64BN3
• Molecular Weight: 1174.31 g/mol
• Exact Mass: 1173.52
• IUPAC Name: 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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)c1ccc2c(c1)c1c(-c3ccccc3)cccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C88H64BN3/c1-88(2,3)68-50-53-78-75(56-68)84-70(61-32-15-6-16-33-61)42-27-47-81(84)90(78)69-57-82-85-83(58-69)92(87-73(64-38-21-9-22-39-64)45-26-46-74(87)65-40-23-10-24-41-65)80-52-49-67(60-30-13-5-14-31-60)55-77(80)89(85)76-54-66(59-28-11-4-12-29-59)48-51-79(76)91(82)86-71(62-34-17-7-18-35-62)43-25-44-72(86)63-36-19-8-20-37-63/h4-58H,1-3H3
• InChIKey: ODLOUDXDTLEVPP-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.31
LogP ≤ 5	21.83
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 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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 169076506) is 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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)c1ccc2c(c1)c1c(-c3ccccc3)cccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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 ODLOUDXDTLEVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64BN3/c1-88(2,3)68-50-53-78-75(56-68)84-70(61-32-15-6-16-33-61)42-27-47-81(84)90(78)69-57-82-85-83(58-69)92(87-73(64-38-21-9-22-39-64)45-26-46-74(87)65-40-23-10-24-41-65)80-52-49-67(60-30-13-5-14-31-60)55-77(80)89(85)76-54-66(59-28-11-4-12-29-59)48-51-79(76)91(82)86-71(62-34-17-7-18-35-62)43-25-44-72(86)63-36-19-8-20-37-63/h4-58H,1-3H3.

What are the key properties of 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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 1174.31 g/mol, XLogP of 21.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-tert-butyl-5-phenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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 169076506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).