11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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

C105H94BN3O — CID 176873566

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 176873566) has the molecular formula C105H94BN3O and a molecular weight of 1424.74 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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: 176873566
• Molecular Formula: C105H94BN3O
• Molecular Weight: 1424.74 g/mol
• Exact Mass: 1423.75
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(-c2cc(C(C)(C)C)ccc2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)cc4N(c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C105H94BN3O/c1-100(2,3)68-46-41-65(42-47-68)81-58-72(102(7,8)9)50-55-90(81)108-92-54-45-67(76-36-28-37-80-79-35-24-27-40-97(79)110-99(76)80)57-88(92)106-87-53-52-75(62-94(87)109(96-61-74(104(13,14)15)60-95(108)98(96)106)91-56-51-73(103(10,11)12)59-82(91)66-43-48-69(49-44-66)101(4,5)6)107-89-39-26-23-34-78(89)84-63-83-77-33-22-25-38-85(77)105(86(83)64-93(84)107,70-29-18-16-19-30-70)71-31-20-17-21-32-71/h16-64H,1-15H3
• InChIKey: PGTMLMXWMWLGID-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1424.74
LogP ≤ 5	26.62
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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 176873566) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(-c2cc(C(C)(C)C)ccc2N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)cc4N(c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 PGTMLMXWMWLGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H94BN3O/c1-100(2,3)68-46-41-65(42-47-68)81-58-72(102(7,8)9)50-55-90(81)108-92-54-45-67(76-36-28-37-80-79-35-24-27-40-97(79)110-99(76)80)57-88(92)106-87-53-52-75(62-94(87)109(96-61-74(104(13,14)15)60-95(108)98(96)106)91-56-51-73(103(10,11)12)59-82(91)66-43-48-69(49-44-66)101(4,5)6)107-89-39-26-23-34-78(89)84-63-83-77-33-22-25-38-85(77)105(86(83)64-93(84)107,70-29-18-16-19-30-70)71-31-20-17-21-32-71/h16-64H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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?

11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 1424.74 g/mol, XLogP of 26.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 176873566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).