11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene

C50H32BN3S2 — CID 170666923

About 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene

11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene (PubChem CID 170666923) has the molecular formula C50H32BN3S2 and a molecular weight of 754.80 g/mol. Its IUPAC name is 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene
• PubChem CID: 170666923
• Molecular Formula: C50H32BN3S2
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.24
• IUPAC Name: 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3sc4c(c3c2)N(c2ccccc2)c2cccc3c2B4c2ccc4cc2N3c2ccccc2Sc2ccccc2N4c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C50H32BN3S2/c1-4-15-33(16-5-1)34-27-30-45-38(31-34)49-50(56-45)51-39-29-28-37-32-44(39)54(43-24-14-23-42(48(43)51)53(49)36-19-8-3-9-20-36)41-22-11-13-26-47(41)55-46-25-12-10-21-40(46)52(37)35-17-6-2-7-18-35/h1-32H/i1D,4D,5D,15D,16D
• InChIKey: LVAWLBURBCAXGJ-KTZHZIRUSA-N
• XLogP: 12.59
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	12.59
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-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene?

The IUPAC name of 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene (CID 170666923) is 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene.

What is the SMILES notation for 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene?

The canonical SMILES for 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene is [2H]c1c([2H])c([2H])c(-c2ccc3sc4c(c3c2)N(c2ccccc2)c2cccc3c2B4c2ccc4cc2N3c2ccccc2Sc2ccccc2N4c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene?

The InChIKey is LVAWLBURBCAXGJ-KTZHZIRUSA-N. The full InChI is InChI=1S/C50H32BN3S2/c1-4-15-33(16-5-1)34-27-30-45-38(31-34)49-50(56-45)51-39-29-28-37-32-44(39)54(43-24-14-23-42(48(43)51)53(49)36-19-8-3-9-20-36)41-22-11-13-26-47(41)55-46-25-12-10-21-40(46)52(37)35-17-6-2-7-18-35/h1-32H/i1D,4D,5D,15D,16D.

What are the key properties of 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene?

11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene has a molecular weight of 754.80 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene is sourced from PubChem (CID 170666923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).