11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene

C108H96BN3 — CID 176650572

About 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene (PubChem CID 176650572) has the molecular formula C108H96BN3 and a molecular weight of 1446.79 g/mol. Its IUPAC name is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene
• PubChem CID: 176650572
• Molecular Formula: C108H96BN3
• Molecular Weight: 1446.79 g/mol
• Exact Mass: 1445.77
• IUPAC Name: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cc4ccccc4c4ccccc34)cccc2-c2cc3ccccc3c3ccccc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C108H96BN3/c1-104(2,3)73-49-54-95-91(62-73)92-63-74(105(4,5)6)50-55-96(92)110(95)78-51-52-93-98(66-78)112(102-81(67-32-18-16-19-33-67)44-30-45-82(102)68-34-20-17-21-35-68)100-65-77(108(13,14)15)64-99-101(100)109(93)94-60-69(72-56-75(106(7,8)9)61-76(57-72)107(10,11)12)48-53-97(94)111(99)103-87(89-58-70-36-22-24-38-79(70)83-40-26-28-42-85(83)89)46-31-47-88(103)90-59-71-37-23-25-39-80(71)84-41-27-29-43-86(84)90/h16-66H,1-15H3
• InChIKey: JHWZGELKFNZWQE-UHFFFAOYSA-N
• XLogP: 28.30
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.79
LogP ≤ 5	28.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene?

The IUPAC name of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene (CID 176650572) is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene.

What is the SMILES notation for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene?

The canonical SMILES for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cc4ccccc4c4ccccc34)cccc2-c2cc3ccccc3c3ccccc23)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene?

The InChIKey is JHWZGELKFNZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H96BN3/c1-104(2,3)73-49-54-95-91(62-73)92-63-74(105(4,5)6)50-55-96(92)110(95)78-51-52-93-98(66-78)112(102-81(67-32-18-16-19-33-67)44-30-45-82(102)68-34-20-17-21-35-68)100-65-77(108(13,14)15)64-99-101(100)109(93)94-60-69(72-56-75(106(7,8)9)61-76(57-72)107(10,11)12)48-53-97(94)111(99)103-87(89-58-70-36-22-24-38-79(70)83-40-26-28-42-85(83)89)46-31-47-88(103)90-59-71-37-23-25-39-80(71)84-41-27-29-43-86(84)90/h16-66H,1-15H3.

What are the key properties of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene?

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene has a molecular weight of 1446.79 g/mol, XLogP of 28.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8-[2,6-di(phenanthren-9-yl)phenyl]-14-(2,6-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-nonaene is sourced from PubChem (CID 176650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).