11-(1-adamantyl)-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

C54H42BN3S2 — CID 170666685

About 11-(1-adamantyl)-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-(1-adamantyl)-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 170666685) has the molecular formula C54H42BN3S2 and a molecular weight of 807.90 g/mol. Its IUPAC name is 11-(1-adamantyl)-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-(1-adamantyl)-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: 170666685
• Molecular Formula: C54H42BN3S2
• Molecular Weight: 807.90 g/mol
• Exact Mass: 807.29
• IUPAC Name: 11-(1-adamantyl)-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: c1ccc(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cccc3c2B4c2sc4ccc(C56CC7CC(CC(C7)C5)C6)cc4c2N3c2ccccc2)cc1
• InChI: InChI=1S/C54H42BN3S2/c1-3-12-38(13-4-1)56-40-23-24-42-47(30-40)58(44-17-8-10-21-50(44)59-49-20-9-7-16-43(49)56)46-19-11-18-45-51(46)55(42)53-52(57(45)39-14-5-2-6-15-39)41-29-37(22-25-48(41)60-53)54-31-34-26-35(32-54)28-36(27-34)33-54/h1-25,29-30,34-36H,26-28,31-33H2
• InChIKey: CCYNZVWMMLLMDB-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.90
LogP ≤ 5	13.39
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-(1-adamantyl)-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-(1-adamantyl)-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 170666685) is 11-(1-adamantyl)-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-(1-adamantyl)-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-(1-adamantyl)-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 c1ccc(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cccc3c2B4c2sc4ccc(C56CC7CC(CC(C7)C5)C6)cc4c2N3c2ccccc2)cc1.

What is the InChIKey of 11-(1-adamantyl)-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 CCYNZVWMMLLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BN3S2/c1-3-12-38(13-4-1)56-40-23-24-42-47(30-40)58(44-17-8-10-21-50(44)59-49-20-9-7-16-43(49)56)46-19-11-18-45-51(46)55(42)53-52(57(45)39-14-5-2-6-15-39)41-29-37(22-25-48(41)60-53)54-31-34-26-35(32-54)28-36(27-34)33-54/h1-25,29-30,34-36H,26-28,31-33H2.

What are the key properties of 11-(1-adamantyl)-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-(1-adamantyl)-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 807.90 g/mol, XLogP of 13.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-adamantyl)-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 170666685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).