5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene

C109H113BN4 — CID 177102999

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene (PubChem CID 177102999) has the molecular formula C109H113BN4 and a molecular weight of 1489.94 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene.

Molecular Properties

• Compound Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene
• PubChem CID: 177102999
• Molecular Formula: C109H113BN4
• Molecular Weight: 1489.94 g/mol
• Exact Mass: 1488.91
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene
• SMILES: CC(C)(C)Cc1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(CC(C)(C)C)cc4-c4ccccc4)c4cc(CC(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C109H113BN4/c1-103(2,3)66-69-54-82(72-34-26-22-27-35-72)101(83(55-69)73-36-28-23-29-37-73)113-96-64-80(111-92-50-42-76(106(10,11)12)60-86(92)87-61-77(107(13,14)15)43-51-93(87)111)46-48-90(96)110-91-49-47-81(112-94-52-44-78(108(16,17)18)62-88(94)89-63-79(109(19,20)21)45-53-95(89)112)65-97(91)114(99-59-71(68-105(7,8)9)58-98(113)100(99)110)102-84(74-38-30-24-31-39-74)56-70(67-104(4,5)6)57-85(102)75-40-32-25-33-41-75/h22-65H,66-68H2,1-21H3
• InChIKey: JJOVYYCFJKXLMJ-UHFFFAOYSA-N
• XLogP: 28.59
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.94
LogP ≤ 5	28.59
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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene?

The IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene (CID 177102999) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene.

What is the SMILES notation for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene?

The canonical SMILES for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene is CC(C)(C)Cc1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(CC(C)(C)C)cc4-c4ccccc4)c4cc(CC(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene?

The InChIKey is JJOVYYCFJKXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H113BN4/c1-103(2,3)66-69-54-82(72-34-26-22-27-35-72)101(83(55-69)73-36-28-23-29-37-73)113-96-64-80(111-92-50-42-76(106(10,11)12)60-86(92)87-61-77(107(13,14)15)43-51-93(87)111)46-48-90(96)110-91-49-47-81(112-94-52-44-78(108(16,17)18)62-88(94)89-63-79(109(19,20)21)45-53-95(89)112)65-97(91)114(99-59-71(68-105(7,8)9)58-98(113)100(99)110)102-84(74-38-30-24-31-39-74)56-70(67-104(4,5)6)57-85(102)75-40-32-25-33-41-75/h22-65H,66-68H2,1-21H3.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene has a molecular weight of 1489.94 g/mol, XLogP of 28.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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-nonaene is sourced from PubChem (CID 177102999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).