11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C46H46BNOS — CID 176602127

About 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176602127) has the molecular formula C46H46BNOS and a molecular weight of 671.76 g/mol. Its IUPAC name is 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176602127
• Molecular Formula: C46H46BNOS
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.34
• IUPAC Name: 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4cccc5c4CC5)cc4c3B(c3cc(C(C)(C)C)ccc3O4)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C46H46BNOS/c1-44(2,3)29-14-18-32(19-15-29)48-37-23-28(33-12-10-11-27-13-20-34(27)33)24-39-41(37)47(36-26-31(46(7,8)9)16-21-38(36)49-39)43-42(48)35-25-30(45(4,5)6)17-22-40(35)50-43/h10-12,14-19,21-26H,13,20H2,1-9H3
• InChIKey: HXMXCXHYRMTCQR-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176602127) is 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(-c4cccc5c4CC5)cc4c3B(c3cc(C(C)(C)C)ccc3O4)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is HXMXCXHYRMTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46BNOS/c1-44(2,3)29-14-18-32(19-15-29)48-37-23-28(33-12-10-11-27-13-20-34(27)33)24-39-41(37)47(36-26-31(46(7,8)9)16-21-38(36)49-39)43-42(48)35-25-30(45(4,5)6)17-22-40(35)50-43/h10-12,14-19,21-26H,13,20H2,1-9H3.

What are the key properties of 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 671.76 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176602127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).