9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine

C92H72BN5 — CID 174136766

About 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine

9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 174136766) has the molecular formula C92H72BN5 and a molecular weight of 1258.43 g/mol. Its IUPAC name is 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 174136766
• Molecular Formula: C92H72BN5
• Molecular Weight: 1258.43 g/mol
• Exact Mass: 1257.59
• IUPAC Name: 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C92H72BN5/c1-91(2,3)66-44-50-84(77(55-66)63-32-16-9-17-33-63)98-87-60-72(96-83-43-27-24-40-76(83)78-58-70(47-51-85(78)96)94(68-34-18-10-19-35-68)69-36-20-11-21-37-69)46-49-80(87)93-79-48-45-71(95-81-41-25-22-38-74(81)75-39-23-26-42-82(75)95)59-86(79)97(88-56-67(92(4,5)6)57-89(98)90(88)93)73-53-64(61-28-12-7-13-29-61)52-65(54-73)62-30-14-8-15-31-62/h7-60H,1-6H3
• InChIKey: PQLGVHULVASJJL-UHFFFAOYSA-N
• XLogP: 23.03
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.43
LogP ≤ 5	23.03
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-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (CID 174136766) is 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is PQLGVHULVASJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H72BN5/c1-91(2,3)66-44-50-84(77(55-66)63-32-16-9-17-33-63)98-87-60-72(96-83-43-27-24-40-76(83)78-58-70(47-51-85(78)96)94(68-34-18-10-19-35-68)69-36-20-11-21-37-69)46-49-80(87)93-79-48-45-71(95-81-41-25-22-38-74(81)75-39-23-26-42-82(75)95)59-86(79)97(88-56-67(92(4,5)6)57-89(98)90(88)93)73-53-64(61-28-12-7-13-29-61)52-65(54-73)62-30-14-8-15-31-62/h7-60H,1-6H3.

What are the key properties of 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 1258.43 g/mol, XLogP of 23.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 174136766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).