11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C76H70BN3S — CID 176736104

About 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176736104) has the molecular formula C76H70BN3S and a molecular weight of 1068.30 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176736104
• Molecular Formula: C76H70BN3S
• Molecular Weight: 1068.30 g/mol
• Exact Mass: 1067.54
• IUPAC Name: 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1N1c2cc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)ccc2B2c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc3Sc3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C76H70BN3S/c1-11-12-23-50-40-51(48-24-15-13-16-25-48)41-59(49-26-17-14-18-27-49)73(50)80-68-46-55(78-64-30-21-19-28-57(64)60-42-52(74(2,3)4)32-38-66(60)78)34-36-62(68)77-63-37-35-56(47-70(63)81-71-45-54(76(8,9)10)44-69(80)72(71)77)79-65-31-22-20-29-58(65)61-43-53(75(5,6)7)33-39-67(61)79/h13-22,24-47H,11-12,23H2,1-10H3
• InChIKey: WBQXQCVCPVPTGK-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.30
LogP ≤ 5	19.21
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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176736104) is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1N1c2cc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)ccc2B2c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc3Sc3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is WBQXQCVCPVPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70BN3S/c1-11-12-23-50-40-51(48-24-15-13-16-25-48)41-59(49-26-17-14-18-27-49)73(50)80-68-46-55(78-64-30-21-19-28-57(64)60-42-52(74(2,3)4)32-38-66(60)78)34-36-62(68)77-63-37-35-56(47-70(63)81-71-45-54(76(8,9)10)44-69(80)72(71)77)79-65-31-22-20-29-58(65)61-43-53(75(5,6)7)33-39-67(61)79/h13-22,24-47H,11-12,23H2,1-10H3.

What are the key properties of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1068.30 g/mol, XLogP of 19.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyl-4,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176736104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).