8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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

C112H95BN4 — CID 171399674

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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 171399674) has the molecular formula C112H95BN4 and a molecular weight of 1507.83 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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: 171399674
• Molecular Formula: C112H95BN4
• Molecular Weight: 1507.83 g/mol
• Exact Mass: 1506.76
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C112H95BN4/c1-109(2,3)80-58-48-73(49-59-80)88-40-26-41-89(74-50-60-81(61-51-74)110(4,5)6)107(88)116-98-66-56-77(86-38-28-46-100-104(86)92-36-22-24-44-96(92)114(100)84-32-18-14-19-33-84)68-94(98)113-95-69-78(87-39-29-47-101-105(87)93-37-23-25-45-97(93)115(101)85-34-20-15-21-35-85)57-67-99(95)117(103-71-79(70-102(116)106(103)113)72-30-16-13-17-31-72)108-90(75-52-62-82(63-53-75)111(7,8)9)42-27-43-91(108)76-54-64-83(65-55-76)112(10,11)12/h13-71H,1-12H3
• InChIKey: IVRUNZJBEMNMNT-UHFFFAOYSA-N
• XLogP: 28.82
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.83
LogP ≤ 5	28.82
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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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 171399674) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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 IVRUNZJBEMNMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H95BN4/c1-109(2,3)80-58-48-73(49-59-80)88-40-26-41-89(74-50-60-81(61-51-74)110(4,5)6)107(88)116-98-66-56-77(86-38-28-46-100-104(86)92-36-22-24-44-96(92)114(100)84-32-18-14-19-33-84)68-94(98)113-95-69-78(87-39-29-47-101-105(87)93-37-23-25-45-97(93)115(101)85-34-20-15-21-35-85)57-67-99(95)117(103-71-79(70-102(116)106(103)113)72-30-16-13-17-31-72)108-90(75-52-62-82(63-53-75)111(7,8)9)42-27-43-91(108)76-54-64-83(65-55-76)112(10,11)12/h13-71H,1-12H3.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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 1507.83 g/mol, XLogP of 28.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-phenyl-4,18-bis(9-phenylcarbazol-4-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 171399674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).