11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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

C70H64BN3S2 — CID 176735693

About 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 176735693) has the molecular formula C70H64BN3S2 and a molecular weight of 1022.25 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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: 176735693
• Molecular Formula: C70H64BN3S2
• Molecular Weight: 1022.25 g/mol
• Exact Mass: 1021.46
• IUPAC Name: 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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: CCCCc1cc2c(cc1N1c3cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(C(C)(C)C)cc1c43)sc1ccccc12
• InChI: InChI=1S/C70H64BN3S2/c1-11-12-19-42-34-53-50-22-15-18-25-63(50)75-64(53)41-60(42)74-61-39-46(72-56-23-16-13-20-48(56)51-35-43(68(2,3)4)26-32-58(51)72)28-30-54(61)71-55-31-29-47(40-65(55)76-66-38-45(70(8,9)10)37-62(74)67(66)71)73-57-24-17-14-21-49(57)52-36-44(69(5,6)7)27-33-59(52)73/h13-18,20-41H,11-12,19H2,1-10H3
• InChIKey: GGTYHEUHWMNVHE-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.25
LogP ≤ 5	18.25
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-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 176735693) is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 CCCCc1cc2c(cc1N1c3cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(C(C)(C)C)cc1c43)sc1ccccc12.

What is the InChIKey of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 GGTYHEUHWMNVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64BN3S2/c1-11-12-19-42-34-53-50-22-15-18-25-63(50)75-64(53)41-60(42)74-61-39-46(72-56-23-16-13-20-48(56)51-35-43(68(2,3)4)26-32-58(51)72)28-30-54(61)71-55-31-29-47(40-65(55)76-66-38-45(70(8,9)10)37-62(74)67(66)71)73-57-24-17-14-21-49(57)52-36-44(69(5,6)7)27-33-59(52)73/h13-18,20-41H,11-12,19H2,1-10H3.

What are the key properties of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 1022.25 g/mol, XLogP of 18.25, 6 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-bis(3-tert-butylcarbazol-9-yl)-14-(2-butyldibenzothiophen-3-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 176735693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).