CID 59333165

C40H32N6O5S2 — CID 59333165

About CID 59333165

CID 59333165 (PubChem CID 59333165) has the molecular formula C40H32N6O5S2 and a molecular weight of 740.87 g/mol.

Molecular Properties

• Compound Name: CID 59333165
• PubChem CID: 59333165
• Molecular Formula: C40H32N6O5S2
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.19
• IUPAC Name: —
• SMILES: [CH]=Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C=[CH])cc3-4)ncn1-2
• InChI: InChI=1S/C40H32N6O5S2/c1-5-26-15-31-38(52-26)35(28-13-9-7-11-24(28)3)41-17-33-30(43-20-45(31)33)19-50-51-23-48-22-49-40(47)37-34-18-42-36(29-14-10-8-12-25(29)4)39-32(46(34)21-44-37)16-27(6-2)53-39/h1-2,5-16,20-21H,17-19,22-23H2,3-4H3
• InChIKey: LROWAZAUPDCVMU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 114.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59333165?

The IUPAC name of CID 59333165 (CID 59333165) is not available.

What is the SMILES notation for CID 59333165?

The canonical SMILES for CID 59333165 is [CH]=Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C=[CH])cc3-4)ncn1-2.

What is the InChIKey of CID 59333165?

The InChIKey is LROWAZAUPDCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O5S2/c1-5-26-15-31-38(52-26)35(28-13-9-7-11-24(28)3)41-17-33-30(43-20-45(31)33)19-50-51-23-48-22-49-40(47)37-34-18-42-36(29-14-10-8-12-25(29)4)39-32(46(34)21-44-37)16-27(6-2)53-39/h1-2,5-16,20-21H,17-19,22-23H2,3-4H3.

What are the key properties of CID 59333165?

CID 59333165 has a molecular weight of 740.87 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59333165 is sourced from PubChem (CID 59333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).