9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine

C112H96BN5 — CID 174136751

About 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine

9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 174136751) has the molecular formula C112H96BN5 and a molecular weight of 1522.85 g/mol. Its IUPAC name is 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 174136751
• Molecular Formula: C112H96BN5
• Molecular Weight: 1522.85 g/mol
• Exact Mass: 1521.78
• IUPAC Name: 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C112H96BN5/c1-109(2,3)79-53-59-99-93(63-79)94-64-80(110(4,5)6)54-60-100(94)116(99)87-71-104-106-105(72-87)118(108-91(76-42-26-16-27-43-76)67-82(112(10,11)12)68-92(108)77-44-28-17-29-45-77)103-70-86(115-98-51-35-34-50-88(98)95-69-85(56-61-101(95)115)114(83-46-30-18-31-47-83)84-48-32-19-33-49-84)55-58-97(103)113(106)96-57-52-78(73-36-20-13-21-37-73)62-102(96)117(104)107-89(74-38-22-14-23-39-74)65-81(111(7,8)9)66-90(107)75-40-24-15-25-41-75/h13-72H,1-12H3
• InChIKey: RLTUCMQWDQCXFI-UHFFFAOYSA-N
• XLogP: 28.96
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1522.85
LogP ≤ 5	28.96
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 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (CID 174136751) is 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is RLTUCMQWDQCXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H96BN5/c1-109(2,3)79-53-59-99-93(63-79)94-64-80(110(4,5)6)54-60-100(94)116(99)87-71-104-106-105(72-87)118(108-91(76-42-26-16-27-43-76)67-82(112(10,11)12)68-92(108)77-44-28-17-29-45-77)103-70-86(115-98-51-35-34-50-88(98)95-69-85(56-61-101(95)115)114(83-46-30-18-31-47-83)84-48-32-19-33-49-84)55-58-97(103)113(106)96-57-52-78(73-36-20-13-21-37-73)62-102(96)117(104)107-89(74-38-22-14-23-39-74)65-81(111(7,8)9)66-90(107)75-40-24-15-25-41-75/h13-72H,1-12H3.

What are the key properties of 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 1522.85 g/mol, XLogP of 28.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 174136751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).