11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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

C103H84BN3 — CID 176873732

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 176873732) has the molecular formula C103H84BN3 and a molecular weight of 1374.64 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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: 176873732
• Molecular Formula: C103H84BN3
• Molecular Weight: 1374.64 g/mol
• Exact Mass: 1373.68
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C103H84BN3/c1-100(2,3)75-60-82(68-37-19-11-20-38-68)98(83(61-75)69-39-21-12-22-40-69)106-90-57-53-72(67-35-17-10-18-36-67)59-88(90)104-87-56-54-78(105-89-52-34-32-50-81(89)95-91(105)58-55-80-79-49-31-33-51-86(79)103(96(80)95,73-45-27-15-28-46-73)74-47-29-16-30-48-74)66-92(87)107(94-65-77(102(7,8)9)64-93(106)97(94)104)99-84(70-41-23-13-24-42-70)62-76(101(4,5)6)63-85(99)71-43-25-14-26-44-71/h10-66H,1-9H3
• InChIKey: BETQTXRIXNGZTC-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.64
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 176873732) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 BETQTXRIXNGZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H84BN3/c1-100(2,3)75-60-82(68-37-19-11-20-38-68)98(83(61-75)69-39-21-12-22-40-69)106-90-57-53-72(67-35-17-10-18-36-67)59-88(90)104-87-56-54-78(105-89-52-34-32-50-81(89)95-91(105)58-55-80-79-49-31-33-51-86(79)103(96(80)95,73-45-27-15-28-46-73)74-47-29-16-30-48-74)66-92(87)107(94-65-77(102(7,8)9)64-93(106)97(94)104)99-84(70-41-23-13-24-42-70)62-76(101(4,5)6)63-85(99)71-43-25-14-26-44-71/h10-66H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 1374.64 g/mol, XLogP of 25.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(12,12-diphenylindeno[1,2-c]carbazol-5-yl)-4-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 176873732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).