CID 165082988

C63H77B7N6O12S — CID 165082988

About CID 165082988

CID 165082988 (PubChem CID 165082988) has the molecular formula C63H77B7N6O12S and a molecular weight of 1218.09 g/mol.

Molecular Properties

• Compound Name: CID 165082988
• PubChem CID: 165082988
• Molecular Formula: C63H77B7N6O12S
• Molecular Weight: 1218.09 g/mol
• Exact Mass: 1218.60
• IUPAC Name: —
• SMILES: [B]B=S(=B[B])(CC(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)C)B([B])[B]
• InChI: InChI=1S/C63H77B7N6O12S/c1-39(2)28-44(60(84)72-35-47(79)38-89(68-64,69-65)70(66)67)33-57(81)55(31-43-18-10-7-11-19-43)74-59(83)36-73-62(86)53(76-63(87)88-37-52-50-22-14-12-20-48(50)49-21-13-15-23-51(49)52)25-27-58(82)71-34-46(78)32-45(30-42-16-8-6-9-17-42)61(85)75-54(29-40(3)4)56(80)26-24-41(5)77/h6-23,39-40,44-45,52-55H,24-38H2,1-5H3,(H,71,82)(H,72,84)(H,73,86)(H,74,83)(H,75,85)(H,76,87)
• InChIKey: PRZBTNRTWYTYAU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 269.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.09
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165082988?

The IUPAC name of CID 165082988 (CID 165082988) is not available.

What is the SMILES notation for CID 165082988?

The canonical SMILES for CID 165082988 is [B]B=S(=B[B])(CC(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)C)B([B])[B].

What is the InChIKey of CID 165082988?

The InChIKey is PRZBTNRTWYTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77B7N6O12S/c1-39(2)28-44(60(84)72-35-47(79)38-89(68-64,69-65)70(66)67)33-57(81)55(31-43-18-10-7-11-19-43)74-59(83)36-73-62(86)53(76-63(87)88-37-52-50-22-14-12-20-48(50)49-21-13-15-23-51(49)52)25-27-58(82)71-34-46(78)32-45(30-42-16-8-6-9-17-42)61(85)75-54(29-40(3)4)56(80)26-24-41(5)77/h6-23,39-40,44-45,52-55H,24-38H2,1-5H3,(H,71,82)(H,72,84)(H,73,86)(H,74,83)(H,75,85)(H,76,87).

What are the key properties of CID 165082988?

CID 165082988 has a molecular weight of 1218.09 g/mol, XLogP of 3.76, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165082988 is sourced from PubChem (CID 165082988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).