8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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

C117H102BN3O — CID 176873696

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 176873696) has the molecular formula C117H102BN3O and a molecular weight of 1576.93 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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: 176873696
• Molecular Formula: C117H102BN3O
• Molecular Weight: 1576.93 g/mol
• Exact Mass: 1575.81
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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)c2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C117H102BN3O/c1-112(2,3)78-56-47-73(48-57-78)86-38-28-39-87(74-49-58-79(59-50-74)113(4,5)6)109(86)120-102-66-55-77(90-42-30-43-94-93-37-24-27-46-107(93)122-111(90)94)67-100(102)118-99-65-64-85(119-101-45-26-23-36-92(101)96-71-95-91-35-22-25-44-97(91)117(98(95)72-103(96)119,82-31-18-16-19-32-82)83-33-20-17-21-34-83)70-104(99)121(106-69-84(116(13,14)15)68-105(120)108(106)118)110-88(75-51-60-80(61-52-75)114(7,8)9)40-29-41-89(110)76-53-62-81(63-54-76)115(10,11)12/h16-72H,1-15H3
• InChIKey: MKKFQKATBFJNPM-UHFFFAOYSA-N
• XLogP: 29.95
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1576.93
LogP ≤ 5	29.95
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-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 176873696) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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)c2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 MKKFQKATBFJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H102BN3O/c1-112(2,3)78-56-47-73(48-57-78)86-38-28-39-87(74-49-58-79(59-50-74)113(4,5)6)109(86)120-102-66-55-77(90-42-30-43-94-93-37-24-27-46-107(93)122-111(90)94)67-100(102)118-99-65-64-85(119-101-45-26-23-36-92(101)96-71-95-91-35-22-25-44-97(91)117(98(95)72-103(96)119,82-31-18-16-19-32-82)83-33-20-17-21-34-83)70-104(99)121(106-69-84(116(13,14)15)68-105(120)108(106)118)110-88(75-51-60-80(61-52-75)114(7,8)9)40-29-41-89(110)76-53-62-81(63-54-76)115(10,11)12/h16-72H,1-15H3.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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?

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 1576.93 g/mol, XLogP of 29.95, 10 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-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-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 176873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).