11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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

C105H95BN4 — CID 176873798

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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 176873798) has the molecular formula C105H95BN4 and a molecular weight of 1423.75 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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: 176873798
• Molecular Formula: C105H95BN4
• Molecular Weight: 1423.75 g/mol
• Exact Mass: 1422.76
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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)ccc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C105H95BN4/c1-100(2,3)68-46-42-66(43-47-68)82-60-72(102(7,8)9)50-57-90(82)109-93-64-75(107-87-39-27-23-35-78(87)79-36-24-28-40-88(79)107)52-55-85(93)106-86-56-53-76(65-94(86)110(96-63-74(104(13,14)15)62-95(109)99(96)106)91-58-51-73(103(10,11)12)61-83(91)67-44-48-69(49-45-67)101(4,5)6)108-89-41-29-25-37-81(89)97-92(108)59-54-80-77-34-22-26-38-84(77)105(98(80)97,70-30-18-16-19-31-70)71-32-20-17-21-33-71/h16-65H,1-15H3
• InChIKey: RJDVBZQADHZHJJ-UHFFFAOYSA-N
• XLogP: 26.15
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.75
LogP ≤ 5	26.15
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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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 176873798) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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)ccc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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 RJDVBZQADHZHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H95BN4/c1-100(2,3)68-46-42-66(43-47-68)82-60-72(102(7,8)9)50-57-90(82)109-93-64-75(107-87-39-27-23-35-78(87)79-36-24-28-40-88(79)107)52-55-85(93)106-86-56-53-76(65-94(86)110(96-63-74(104(13,14)15)62-95(109)99(96)106)91-58-51-73(103(10,11)12)61-83(91)67-44-48-69(49-45-67)101(4,5)6)108-89-41-29-25-37-81(89)97-92(108)59-54-80-77-34-22-26-38-84(77)105(98(80)97,70-30-18-16-19-31-70)71-32-20-17-21-33-71/h16-65H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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 1423.75 g/mol, XLogP of 26.15, 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]-5-carbazol-9-yl-17-(12,12-diphenylindeno[1,2-c]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 176873798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).