11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C80H56BN5S — CID 168847289

About 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 168847289) has the molecular formula C80H56BN5S and a molecular weight of 1130.24 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 168847289
• Molecular Formula: C80H56BN5S
• Molecular Weight: 1130.24 g/mol
• Exact Mass: 1129.43
• IUPAC Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)c1B3c1c(cc(-n3c4ccccc4c4ccccc43)nc1-c1ccccc1)S2
• InChI: InChI=1S/C80H56BN5S/c1-80(2,3)57-47-68-74-70(48-57)87-71-50-73(85-66-43-25-21-39-60(66)61-40-22-26-44-67(61)85)83-78(55-35-17-8-18-36-55)76(71)81(74)75-69(49-72(82-77(75)54-33-15-7-16-34-54)84-64-41-23-19-37-58(64)59-38-20-24-42-65(59)84)86(68)79-62(52-29-11-5-12-30-52)45-56(51-27-9-4-10-28-51)46-63(79)53-31-13-6-14-32-53/h4-50H,1-3H3
• InChIKey: KIKZDSLMURQUET-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.24
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168847289) is 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)c1B3c1c(cc(-n3c4ccccc4c4ccccc43)nc1-c1ccccc1)S2.

What is the InChIKey of 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is KIKZDSLMURQUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56BN5S/c1-80(2,3)57-47-68-74-70(48-57)87-71-50-73(85-66-43-25-21-39-60(66)61-40-22-26-44-67(61)85)83-78(55-35-17-8-18-36-55)76(71)81(74)75-69(49-72(82-77(75)54-33-15-7-16-34-54)84-64-41-23-19-37-58(64)59-38-20-24-42-65(59)84)86(68)79-62(52-29-11-5-12-30-52)45-56(51-27-9-4-10-28-51)46-63(79)53-31-13-6-14-32-53/h4-50H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1130.24 g/mol, XLogP of 19.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 168847289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).