9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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 174136717

About 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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 174136717) 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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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: 174136717
• 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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C112H96BN5/c1-109(2,3)79-61-77(62-80(65-79)110(4,5)6)78-63-104-106-105(64-78)118(108-93(75-41-23-15-24-42-75)68-82(112(10,11)12)69-94(108)76-43-25-16-26-44-76)103-72-87(116-100-54-36-33-51-90(100)95-70-85(57-60-101(95)116)114(83-45-27-17-28-46-83)84-47-29-18-30-48-84)56-59-97(103)113(106)96-58-55-86(115-98-52-34-31-49-88(98)89-50-32-35-53-99(89)115)71-102(96)117(104)107-91(73-37-19-13-20-38-73)66-81(111(7,8)9)67-92(107)74-39-21-14-22-40-74/h13-72H,1-12H3
• InChIKey: LIFLBCXFWUVMNB-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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 174136717) is 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

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

What are the key properties of 9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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 174136717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).