11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C85H74BN3 — CID 170537330

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 170537330) has the molecular formula C85H74BN3 and a molecular weight of 1148.36 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 170537330
• Molecular Formula: C85H74BN3
• Molecular Weight: 1148.36 g/mol
• Exact Mass: 1147.60
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c(cc1-c1ccccc1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C85H74BN3/c1-55-46-76-73(54-67(55)56-30-16-11-17-31-56)86-72-45-44-64(87-74-42-28-26-40-65(74)66-41-27-29-43-75(66)87)53-77(72)89(82-70(59-36-22-14-23-37-59)49-62(84(5,6)7)50-71(82)60-38-24-15-25-39-60)79-52-63(85(8,9)10)51-78(80(79)86)88(76)81-68(57-32-18-12-19-33-57)47-61(83(2,3)4)48-69(81)58-34-20-13-21-35-58/h11-54H,1-10H3
• InChIKey: HHLDWSZWRLVYPR-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.36
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 170537330) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c(cc1-c1ccccc1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is HHLDWSZWRLVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H74BN3/c1-55-46-76-73(54-67(55)56-30-16-11-17-31-56)86-72-45-44-64(87-74-42-28-26-40-65(74)66-41-27-29-43-75(66)87)53-77(72)89(82-70(59-36-22-14-23-37-59)49-62(84(5,6)7)50-71(82)60-38-24-15-25-39-60)79-52-63(85(8,9)10)51-78(80(79)86)88(76)81-68(57-32-18-12-19-33-57)47-61(83(2,3)4)48-69(81)58-34-20-13-21-35-58/h11-54H,1-10H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1148.36 g/mol, XLogP of 21.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170537330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).