4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene

C55H53BN2OS — CID 164847036

About 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene

4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene (PubChem CID 164847036) has the molecular formula C55H53BN2OS and a molecular weight of 803.94 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene.

Molecular Properties

• Compound Name: 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene
• PubChem CID: 164847036
• Molecular Formula: C55H53BN2OS
• Molecular Weight: 803.94 g/mol
• Exact Mass: 803.42
• IUPAC Name: 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene
• SMILES: [2H]c1sc2c([2H])c([2H])c3c(c2c1C(C)(C)C)Oc1cc(-n2c4c(c5ccccc52)C(C)(C)c2ccccc2-4)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C55H53BN2OS/c1-52(2,3)32-20-23-34(24-21-32)57-43-26-22-33(53(4,5)6)28-41(43)56-40-25-27-46-47(39(31-60-46)54(7,8)9)51(40)59-45-30-35(29-44(57)49(45)56)58-42-19-15-13-17-37(42)48-50(58)36-16-12-14-18-38(36)55(48,10)11/h12-31H,1-11H3/i25D,27D,31D
• InChIKey: GLDLIZBFXNQVEQ-GTOPBSJBSA-N
• XLogP: 13.45
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.94
LogP ≤ 5	13.45
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 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene?

The IUPAC name of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene (CID 164847036) is 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene.

What is the SMILES notation for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene?

The canonical SMILES for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene is [2H]c1sc2c([2H])c([2H])c3c(c2c1C(C)(C)C)Oc1cc(-n2c4c(c5ccccc52)C(C)(C)c2ccccc2-4)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene?

The InChIKey is GLDLIZBFXNQVEQ-GTOPBSJBSA-N. The full InChI is InChI=1S/C55H53BN2OS/c1-52(2,3)32-20-23-34(24-21-32)57-43-26-22-33(53(4,5)6)28-41(43)56-40-25-27-46-47(39(31-60-46)54(7,8)9)51(40)59-45-30-35(29-44(57)49(45)56)58-42-19-15-13-17-37(42)48-50(58)36-16-12-14-18-38(36)55(48,10)11/h12-31H,1-11H3/i25D,27D,31D.

What are the key properties of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene?

4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene has a molecular weight of 803.94 g/mol, XLogP of 13.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-18,21,22-trideuterio-11-(10,10-dimethylindeno[1,2-b]indol-5-yl)-14-oxa-19-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),17,21-decaene is sourced from PubChem (CID 164847036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).