4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene

C55H37BN4S2 — CID 170666891

About 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene

4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene (PubChem CID 170666891) has the molecular formula C55H37BN4S2 and a molecular weight of 838.94 g/mol. Its IUPAC name is 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene.

Molecular Properties

• Compound Name: 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene
• PubChem CID: 170666891
• Molecular Formula: C55H37BN4S2
• Molecular Weight: 838.94 g/mol
• Exact Mass: 838.32
• IUPAC Name: 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cc(C)cc3c2B4c2ccc4cc2N3c2ccccc2Sc2ccccc2N4c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C55H37BN4S2/c1-36-32-49-55-50(33-36)60-46-23-11-15-27-54(46)62-52-25-13-9-21-44(52)58(38-18-6-3-7-19-38)40-29-31-42(48(60)35-40)56(55)41-30-28-39-34-47(41)59(49)45-22-10-14-26-53(45)61-51-24-12-8-20-43(51)57(39)37-16-4-2-5-17-37/h2-35H,1H3/i2D,3D,4D,5D,6D,7D,16D,17D,18D,19D
• InChIKey: NZPLZWLKLJXDHM-DPHBVRLLSA-N
• XLogP: 13.95
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.94
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene?

The IUPAC name of 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene (CID 170666891) is 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene.

What is the SMILES notation for 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene?

The canonical SMILES for 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene is [2H]c1c([2H])c([2H])c(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cc(C)cc3c2B4c2ccc4cc2N3c2ccccc2Sc2ccccc2N4c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene?

The InChIKey is NZPLZWLKLJXDHM-DPHBVRLLSA-N. The full InChI is InChI=1S/C55H37BN4S2/c1-36-32-49-55-50(33-36)60-46-23-11-15-27-54(46)62-52-25-13-9-21-44(52)58(38-18-6-3-7-19-38)40-29-31-42(48(60)35-40)56(55)41-30-28-39-34-47(41)59(49)45-22-10-14-26-53(45)61-51-24-12-8-20-43(51)57(39)37-16-4-2-5-17-37/h2-35H,1H3/i2D,3D,4D,5D,6D,7D,16D,17D,18D,19D.

What are the key properties of 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene?

4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene has a molecular weight of 838.94 g/mol, XLogP of 13.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-21,31-bis(2,3,4,5,6-pentadeuteriophenyl)-14,38-dithia-1,7,21,31-tetraza-26-boraundecacyclo[28.14.2.222,25.12,26.07,24.08,13.015,20.027,45.032,37.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaene is sourced from PubChem (CID 170666891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).