8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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

C106H107BN4 — CID 177074866

About 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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

8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 177074866) has the molecular formula C106H107BN4 and a molecular weight of 1447.86 g/mol. Its IUPAC name is 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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: 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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: 177074866
• Molecular Formula: C106H107BN4
• Molecular Weight: 1447.86 g/mol
• Exact Mass: 1446.86
• IUPAC Name: 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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)c1cccc(-c2ccc(-c3cccc(C(C)(C)C)c3)c(N3c4cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccccc7c7cc(C(C)(C)C)ccc76)cc5N(c5cc(-c6cccc(C(C)(C)C)c6)ccc5-c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc3c54)c2)c1
• InChI: InChI=1S/C106H107BN4/c1-100(2,3)72-34-26-30-66(54-72)68-42-48-81(70-32-28-36-74(56-70)102(7,8)9)93(58-68)110-95-64-79(108-89-40-24-22-38-83(89)85-60-76(104(13,14)15)44-52-91(85)108)46-50-87(95)107-88-51-47-80(109-90-41-25-23-39-84(90)86-61-77(105(16,17)18)45-53-92(86)109)65-96(88)111(98-63-78(106(19,20)21)62-97(110)99(98)107)94-59-69(67-31-27-35-73(55-67)101(4,5)6)43-49-82(94)71-33-29-37-75(57-71)103(10,11)12/h22-65H,1-21H3
• InChIKey: UMYBQNVMGQQGTC-UHFFFAOYSA-N
• XLogP: 27.71
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.86
LogP ≤ 5	27.71
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 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 177074866) is 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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)c1cccc(-c2ccc(-c3cccc(C(C)(C)C)c3)c(N3c4cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccccc7c7cc(C(C)(C)C)ccc76)cc5N(c5cc(-c6cccc(C(C)(C)C)c6)ccc5-c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc3c54)c2)c1.

What is the InChIKey of 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 UMYBQNVMGQQGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H107BN4/c1-100(2,3)72-34-26-30-66(54-72)68-42-48-81(70-32-28-36-74(56-70)102(7,8)9)93(58-68)110-95-64-79(108-89-40-24-22-38-83(89)85-60-76(104(13,14)15)44-52-91(85)108)46-50-87(95)107-88-51-47-80(109-90-41-25-23-39-84(90)86-61-77(105(16,17)18)45-53-92(86)109)65-96(88)111(98-63-78(106(19,20)21)62-97(110)99(98)107)94-59-69(67-31-27-35-73(55-67)101(4,5)6)43-49-82(94)71-33-29-37-75(57-71)103(10,11)12/h22-65H,1-21H3.

What are the key properties of 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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?

8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 1447.86 g/mol, XLogP of 27.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,5-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-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 177074866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).