11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C93H66BN5 — CID 168847280

About 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 168847280) has the molecular formula C93H66BN5 and a molecular weight of 1264.40 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 168847280
• Molecular Formula: C93H66BN5
• Molecular Weight: 1264.40 g/mol
• Exact Mass: 1263.54
• IUPAC Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c3c(n1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)cc(-c4ccccc4)c1B3c1c(-c3ccccc3)cc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C93H66BN5/c1-93(2,3)86-60-85-89-92(95-86)99(91-71(63-36-14-6-15-37-63)50-31-51-72(91)64-38-16-7-17-39-64)84-59-68(97-81-54-28-24-46-75(81)76-47-25-29-55-82(76)97)57-78(66-42-20-9-21-43-66)88(84)94(89)87-77(65-40-18-8-19-41-65)56-67(96-79-52-26-22-44-73(79)74-45-23-27-53-80(74)96)58-83(87)98(85)90-69(61-32-10-4-11-33-61)48-30-49-70(90)62-34-12-5-13-35-62/h4-60H,1-3H3
• InChIKey: KJLABURGIWUHIG-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.40
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 168847280) is 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1cc2c3c(n1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)cc(-c4ccccc4)c1B3c1c(-c3ccccc3)cc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is KJLABURGIWUHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H66BN5/c1-93(2,3)86-60-85-89-92(95-86)99(91-71(63-36-14-6-15-37-63)50-31-51-72(91)64-38-16-7-17-39-64)84-59-68(97-81-54-28-24-46-75(81)76-47-25-29-55-82(76)97)57-78(66-42-20-9-21-43-66)88(84)94(89)87-77(65-40-18-8-19-41-65)56-67(96-79-52-26-22-44-73(79)74-45-23-27-53-80(74)96)58-83(87)98(85)90-69(61-32-10-4-11-33-61)48-30-49-70(90)62-34-12-5-13-35-62/h4-60H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 1264.40 g/mol, XLogP of 22.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 168847280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).