14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene

C52H41BN2S — CID 171728875

About 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene

14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene (PubChem CID 171728875) has the molecular formula C52H41BN2S and a molecular weight of 746.85 g/mol. Its IUPAC name is 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
• PubChem CID: 171728875
• Molecular Formula: C52H41BN2S
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.37
• IUPAC Name: 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c(cc2N2c4ccccc4B4c5sc6ccccc6c5N(c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc6c5CCCC6)c5cccc2c54)CCCC3)c([2H])c1[2H]
• InChI: InChI=1S/C52H41BN2S/c1-3-16-34(17-4-1)40-31-30-36-20-9-10-23-39(36)50(40)55-46-28-15-27-45-49(46)53(52-51(55)41-24-11-14-29-48(41)56-52)43-25-12-13-26-44(43)54(45)47-33-38-22-8-7-21-37(38)32-42(47)35-18-5-2-6-19-35/h1-6,11-19,24-33H,7-10,20-23H2/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
• InChIKey: XISMCSFMYBWWET-PSNUTNEVSA-N
• XLogP: 12.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	12.08
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 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The IUPAC name of 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene (CID 171728875) is 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene.

What is the SMILES notation for 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The canonical SMILES for 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene is [2H]c1c([2H])c([2H])c(-c2cc3c(cc2N2c4ccccc4B4c5sc6ccccc6c5N(c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc6c5CCCC6)c5cccc2c54)CCCC3)c([2H])c1[2H].

What is the InChIKey of 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The InChIKey is XISMCSFMYBWWET-PSNUTNEVSA-N. The full InChI is InChI=1S/C52H41BN2S/c1-3-16-34(17-4-1)40-31-30-36-20-9-10-23-39(36)50(40)55-46-28-15-27-45-49(46)53(52-51(55)41-24-11-14-29-48(41)56-52)43-25-12-13-26-44(43)54(45)47-33-38-22-8-7-21-37(38)32-42(47)35-18-5-2-6-19-35/h1-6,11-19,24-33H,7-10,20-23H2/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D.

What are the key properties of 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene has a molecular weight of 746.85 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene is sourced from PubChem (CID 171728875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).