4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene

C110H115BN4 — CID 177115259

About 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene

4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene (PubChem CID 177115259) has the molecular formula C110H115BN4 and a molecular weight of 1503.97 g/mol. Its IUPAC name is 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene.

Molecular Properties

• Compound Name: 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene
• PubChem CID: 177115259
• Molecular Formula: C110H115BN4
• Molecular Weight: 1503.97 g/mol
• Exact Mass: 1502.92
• IUPAC Name: 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2N2c3ccc(-n4c5ccccc5c5cccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c54)cc3B3c4cc(-n5c6ccccc6c6cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c65)ccc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C110H115BN4/c1-103(2,3)72-54-68(55-73(62-72)104(4,5)6)82-36-25-29-44-92(82)114-96-52-50-80(112-94-46-31-27-38-86(94)88-42-33-40-84(101(88)112)70-58-76(107(13,14)15)64-77(59-70)108(16,17)18)66-90(96)111-91-67-81(113-95-47-32-28-39-87(95)89-43-34-41-85(102(89)113)71-60-78(109(19,20)21)65-79(61-71)110(22,23)24)51-53-97(91)115(99-49-35-48-98(114)100(99)111)93-45-30-26-37-83(93)69-56-74(105(7,8)9)63-75(57-69)106(10,11)12/h25-67H,1-24H3
• InChIKey: UQXTVHAUNYZHFC-UHFFFAOYSA-N
• XLogP: 29.01
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.97
LogP ≤ 5	29.01
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 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene?

The IUPAC name of 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene (CID 177115259) is 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene.

What is the SMILES notation for 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene?

The canonical SMILES for 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene is CC(C)(C)c1cc(-c2ccccc2N2c3ccc(-n4c5ccccc5c5cccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c54)cc3B3c4cc(-n5c6ccccc6c6cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c65)ccc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene?

The InChIKey is UQXTVHAUNYZHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H115BN4/c1-103(2,3)72-54-68(55-73(62-72)104(4,5)6)82-36-25-29-44-92(82)114-96-52-50-80(112-94-46-31-27-38-86(94)88-42-33-40-84(101(88)112)70-58-76(107(13,14)15)64-77(59-70)108(16,17)18)66-90(96)111-91-67-81(113-95-47-32-28-39-87(95)89-43-34-41-85(102(89)113)71-60-78(109(19,20)21)65-79(61-71)110(22,23)24)51-53-97(91)115(99-49-35-48-98(114)100(99)111)93-45-30-26-37-83(93)69-56-74(105(7,8)9)63-75(57-69)106(10,11)12/h25-67H,1-24H3.

What are the key properties of 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene?

4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene has a molecular weight of 1503.97 g/mol, XLogP of 29.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-bis[2-(3,5-ditert-butylphenyl)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-nonaene is sourced from PubChem (CID 177115259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).