9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine

C86H69BN4 — CID 174136775

About 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(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)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 174136775) has the molecular formula C86H69BN4 and a molecular weight of 1169.34 g/mol. Its IUPAC name is 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(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)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 174136775
• Molecular Formula: C86H69BN4
• Molecular Weight: 1169.34 g/mol
• Exact Mass: 1168.56
• IUPAC Name: 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(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(-c5ccccc5)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C86H69BN4/c1-85(2,3)65-42-47-78(73(53-65)61-33-19-10-20-34-61)91-81-57-70(89-77-40-26-25-39-72(77)74-56-69(44-48-79(74)89)88(67-35-21-11-22-36-67)68-37-23-12-24-38-68)43-46-76(81)87-75-45-41-62(58-27-13-7-14-28-58)52-80(75)90(82-54-66(86(4,5)6)55-83(91)84(82)87)71-50-63(59-29-15-8-16-30-59)49-64(51-71)60-31-17-9-18-32-60/h7-57H,1-6H3
• InChIKey: DLGOHJJJNGDZJN-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.34
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-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(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)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine (CID 174136775) is 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(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)-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(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)-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(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(-c5ccccc5)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)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is DLGOHJJJNGDZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H69BN4/c1-85(2,3)65-42-47-78(73(53-65)61-33-19-10-20-34-61)91-81-57-70(89-77-40-26-25-39-72(77)74-56-69(44-48-79(74)89)88(67-35-21-11-22-36-67)68-37-23-12-24-38-68)43-46-76(81)87-75-45-41-62(58-27-13-7-14-28-58)52-80(75)90(82-54-66(86(4,5)6)55-83(91)84(82)87)71-50-63(59-29-15-8-16-30-59)49-64(51-71)60-31-17-9-18-32-60/h7-57H,1-6H3.

What are the key properties of 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(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)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 1169.34 g/mol, XLogP of 21.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-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(21),10,12,15(20),16,18-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 174136775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).