CID 174100160

C78H64B6N4OS — CID 174100160

About CID 174100160

CID 174100160 (PubChem CID 174100160) has the molecular formula C78H64B6N4OS and a molecular weight of 1170.34 g/mol.

Molecular Properties

• Compound Name: CID 174100160
• PubChem CID: 174100160
• Molecular Formula: C78H64B6N4OS
• Molecular Weight: 1170.34 g/mol
• Exact Mass: 1170.54
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(N(c2ccccc2)c2ccc(C#N)cc2-c2ccc3c(c2)Sc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc3C#N)cc2O4)c([B])c1[B]
• InChI: InChI=1S/C78H64B6N4OS/c1-75(2,3)49-22-28-62-57(38-49)58-39-50(76(4,5)6)23-29-63(58)87(62)54-24-19-46(42-86)55(40-54)44-20-25-59-64(33-44)89-65-34-48(47-31-51(77(7,8)9)37-52(32-47)78(10,11)12)36-67-73(65)84(59)60-26-21-45(35-66(60)90-67)56-30-43(41-85)18-27-61(56)88(53-16-14-13-15-17-53)74-71(82)69(80)68(79)70(81)72(74)83/h13-40H,1-12H3
• InChIKey: JXIHISFGZVSHTD-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 64.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.34
LogP ≤ 5	13.24
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 CID 174100160?

The IUPAC name of CID 174100160 (CID 174100160) is not available.

What is the SMILES notation for CID 174100160?

The canonical SMILES for CID 174100160 is [B]c1c([B])c([B])c(N(c2ccccc2)c2ccc(C#N)cc2-c2ccc3c(c2)Sc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc3C#N)cc2O4)c([B])c1[B].

What is the InChIKey of CID 174100160?

The InChIKey is JXIHISFGZVSHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64B6N4OS/c1-75(2,3)49-22-28-62-57(38-49)58-39-50(76(4,5)6)23-29-63(58)87(62)54-24-19-46(42-86)55(40-54)44-20-25-59-64(33-44)89-65-34-48(47-31-51(77(7,8)9)37-52(32-47)78(10,11)12)36-67-73(65)84(59)60-26-21-45(35-66(60)90-67)56-30-43(41-85)18-27-61(56)88(53-16-14-13-15-17-53)74-71(82)69(80)68(79)70(81)72(74)83/h13-40H,1-12H3.

What are the key properties of CID 174100160?

CID 174100160 has a molecular weight of 1170.34 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174100160 is sourced from PubChem (CID 174100160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).