8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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

C120H117BN4 — CID 171434279

About 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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 171434279) has the molecular formula C120H117BN4 and a molecular weight of 1626.10 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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: 171434279
• Molecular Formula: C120H117BN4
• Molecular Weight: 1626.10 g/mol
• Exact Mass: 1624.94
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3B3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C120H117BN4/c1-115(2,3)86-56-46-77(47-57-86)98-72-90(119(13,14)15)73-99(78-48-58-87(59-49-78)116(4,5)6)113(98)124-108-64-54-83(81-34-30-36-92(66-81)122-104-42-26-22-38-94(104)95-39-23-27-43-105(95)122)68-102(108)121-103-69-84(82-35-31-37-93(67-82)123-106-44-28-24-40-96(106)97-41-25-29-45-107(97)123)55-65-109(103)125(111-71-85(70-110(124)112(111)121)76-32-20-19-21-33-76)114-100(79-50-60-88(61-51-79)117(7,8)9)74-91(120(16,17)18)75-101(114)80-52-62-89(63-53-80)118(10,11)12/h22-31,34-76H,19-21,32-33H2,1-18H3
• InChIKey: VTZGASNKWWBKSH-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1626.10
LogP ≤ 5	31.80
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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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 171434279) is 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3B3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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 VTZGASNKWWBKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H117BN4/c1-115(2,3)86-56-46-77(47-57-86)98-72-90(119(13,14)15)73-99(78-48-58-87(59-49-78)116(4,5)6)113(98)124-108-64-54-83(81-34-30-36-92(66-81)122-104-42-26-22-38-94(104)95-39-23-27-43-105(95)122)68-102(108)121-103-69-84(82-35-31-37-93(67-82)123-106-44-28-24-40-96(106)97-41-25-29-45-107(97)123)55-65-109(103)125(111-71-85(70-110(124)112(111)121)76-32-20-19-21-33-76)114-100(79-50-60-88(61-51-79)117(7,8)9)74-91(120(16,17)18)75-101(114)80-52-62-89(63-53-80)118(10,11)12/h22-31,34-76H,19-21,32-33H2,1-18H3.

What are the key properties of 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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 1626.10 g/mol, XLogP of 31.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-4,18-bis(3-carbazol-9-ylphenyl)-11-cyclohexyl-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 171434279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).