11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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

C74H56BN3S2 — CID 176735902

About 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 176735902) has the molecular formula C74H56BN3S2 and a molecular weight of 1062.23 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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: 176735902
• Molecular Formula: C74H56BN3S2
• Molecular Weight: 1062.23 g/mol
• Exact Mass: 1061.40
• IUPAC Name: 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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: CCCCc1c(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4Sc4cc(C(C)(C)C)cc2c43)ccc2c1sc1ccccc12
• InChI: InChI=1S/C74H56BN3S2/c1-5-6-23-57-64(39-34-56-55-26-15-18-29-69(55)80-73(56)57)78-67-44-51(76-62-27-16-13-24-53(62)58-40-48(30-37-65(58)76)46-19-9-7-10-20-46)32-35-60(67)75-61-36-33-52(45-70(61)79-71-43-50(74(2,3)4)42-68(78)72(71)75)77-63-28-17-14-25-54(63)59-41-49(31-38-66(59)77)47-21-11-8-12-22-47/h7-22,24-45H,5-6,23H2,1-4H3
• InChIKey: UXCGWBHUCFKUID-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.23
LogP ≤ 5	18.99
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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 176735902) is 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 CCCCc1c(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4Sc4cc(C(C)(C)C)cc2c43)ccc2c1sc1ccccc12.

What is the InChIKey of 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 UXCGWBHUCFKUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56BN3S2/c1-5-6-23-57-64(39-34-56-55-26-15-18-29-69(55)80-73(56)57)78-67-44-51(76-62-27-16-13-24-53(62)58-40-48(30-37-65(58)76)46-19-9-7-10-20-46)32-35-60(67)75-61-36-33-52(45-70(61)79-71-43-50(74(2,3)4)42-68(78)72(71)75)77-63-28-17-14-25-54(63)59-41-49(31-38-66(59)77)47-21-11-8-12-22-47/h7-22,24-45H,5-6,23H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 1062.23 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-5,17-bis(3-phenylcarbazol-9-yl)-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 176735902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).