9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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

C108H88BN5 — CID 174136752

About 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 174136752) has the molecular formula C108H88BN5 and a molecular weight of 1466.74 g/mol. Its IUPAC name is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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: 174136752
• Molecular Formula: C108H88BN5
• Molecular Weight: 1466.74 g/mol
• Exact Mass: 1465.71
• IUPAC Name: 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C108H88BN5/c1-106(2,3)79-50-56-97-91(63-79)92-64-80(107(4,5)6)51-57-98(92)112(97)87-69-102-104-103(70-87)114(105-89(74-39-23-13-24-40-74)65-81(108(7,8)9)66-90(105)75-41-25-14-26-42-75)101-68-85(111-96-48-32-31-47-88(96)93-67-84(53-58-99(93)111)110(82-43-27-15-28-44-82)83-45-29-16-30-46-83)52-55-95(101)109(104)94-54-49-76(71-33-17-10-18-34-71)62-100(94)113(102)86-60-77(72-35-19-11-20-36-72)59-78(61-86)73-37-21-12-22-38-73/h10-70H,1-9H3
• InChIKey: RWBXPLQTNROUDK-UHFFFAOYSA-N
• XLogP: 27.66
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1466.74
LogP ≤ 5	27.66
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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 174136752) is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 RWBXPLQTNROUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H88BN5/c1-106(2,3)79-50-56-97-91(63-79)92-64-80(107(4,5)6)51-57-98(92)112(97)87-69-102-104-103(70-87)114(105-89(74-39-23-13-24-40-74)65-81(108(7,8)9)66-90(105)75-41-25-14-26-42-75)101-68-85(111-96-48-32-31-47-88(96)93-67-84(53-58-99(93)111)110(82-43-27-15-28-44-82)83-45-29-16-30-46-83)52-55-95(101)109(104)94-54-49-76(71-33-17-10-18-34-71)62-100(94)113(102)86-60-77(72-35-19-11-20-36-72)59-78(61-86)73-37-21-12-22-38-73/h10-70H,1-9H3.

What are the key properties of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 1466.74 g/mol, XLogP of 27.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 174136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).