11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(1-butyldibenzothiophen-2-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 176735894

About 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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 176735894) 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-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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: 176735894
• 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-(1-butyldibenzothiophen-2-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(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12
• InChI: InChI=1S/C70H64BN3S2/c1-11-12-19-49-57(34-35-63-66(49)50-22-15-18-25-62(50)75-63)74-60-40-45(72-55-23-16-13-20-47(55)51-36-42(68(2,3)4)26-32-58(51)72)28-30-53(60)71-54-31-29-46(41-64(54)76-65-39-44(70(8,9)10)38-61(74)67(65)71)73-56-24-17-14-21-48(56)52-37-43(69(5,6)7)27-33-59(52)73/h13-18,20-41H,11-12,19H2,1-10H3
• InChIKey: NBGCFZNNSZDIEN-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-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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 176735894) is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-14-(1-butyldibenzothiophen-2-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 NBGCFZNNSZDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64BN3S2/c1-11-12-19-49-57(34-35-63-66(49)50-22-15-18-25-62(50)75-63)74-60-40-45(72-55-23-16-13-20-47(55)51-36-42(68(2,3)4)26-32-58(51)72)28-30-53(60)71-54-31-29-46(41-64(54)76-65-39-44(70(8,9)10)38-61(74)67(65)71)73-56-24-17-14-21-48(56)52-37-43(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-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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-(1-butyldibenzothiophen-2-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 176735894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).