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

C124H111BN4 — CID 176650480

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

8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 176650480) has the molecular formula C124H111BN4 and a molecular weight of 1668.09 g/mol. Its IUPAC name is 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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: 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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: 176650480
• Molecular Formula: C124H111BN4
• Molecular Weight: 1668.09 g/mol
• Exact Mass: 1666.89
• IUPAC Name: 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-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(-c5cc6ccccc6c6ccccc56)cccc4-c4cc5ccccc5c5ccccc45)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C124H111BN4/c1-119(2,3)82-50-46-77(47-51-82)92-42-30-43-93(78-48-52-83(53-49-78)120(4,5)6)117(92)128-112-74-88(126-108-62-54-84(121(7,8)9)70-102(108)103-71-85(122(10,11)12)55-63-109(103)126)58-60-106(112)125-107-61-59-89(127-110-64-56-86(123(13,14)15)72-104(110)105-73-87(124(16,17)18)57-65-111(105)127)75-113(107)129(115-69-81(68-114(128)116(115)125)76-32-20-19-21-33-76)118-98(100-66-79-34-22-24-36-90(79)94-38-26-28-40-96(94)100)44-31-45-99(118)101-67-80-35-23-25-37-91(80)95-39-27-29-41-97(95)101/h19-75H,1-18H3
• InChIKey: BTQKKFRQJKDWPM-UHFFFAOYSA-N
• XLogP: 32.70
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1668.09
LogP ≤ 5	32.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 176650480) is 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-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(-c5cc6ccccc6c6ccccc56)cccc4-c4cc5ccccc5c5ccccc45)c4cc(-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 BTQKKFRQJKDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H111BN4/c1-119(2,3)82-50-46-77(47-51-82)92-42-30-43-93(78-48-52-83(53-49-78)120(4,5)6)117(92)128-112-74-88(126-108-62-54-84(121(7,8)9)70-102(108)103-71-85(122(10,11)12)55-63-109(103)126)58-60-106(112)125-107-61-59-89(127-110-64-56-86(123(13,14)15)72-104(110)105-73-87(124(16,17)18)57-65-111(105)127)75-113(107)129(115-69-81(68-114(128)116(115)125)76-32-20-19-21-33-76)118-98(100-66-79-34-22-24-36-90(79)94-38-26-28-40-96(94)100)44-31-45-99(118)101-67-80-35-23-25-37-91(80)95-39-27-29-41-97(95)101/h19-75H,1-18H3.

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

8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 1668.09 g/mol, XLogP of 32.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-[2,6-di(phenanthren-9-yl)phenyl]-11-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 176650480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).