(4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone

C34H26Cl2N4O3S — CID 11342688

About (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone

(4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone (PubChem CID 11342688) has the molecular formula C34H26Cl2N4O3S and a molecular weight of 641.58 g/mol. Its IUPAC name is (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone
• PubChem CID: 11342688
• Molecular Formula: C34H26Cl2N4O3S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 640.11
• IUPAC Name: (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone
• SMILES: NC1=NC(=S)N=C(N)C12C(C(=O)c1ccc(Cl)cc1)C(c1ccccc1)OC(c1ccccc1)C2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H26Cl2N4O3S/c35-23-15-11-19(12-16-23)27(41)25-29(21-7-3-1-4-8-21)43-30(22-9-5-2-6-10-22)26(28(42)20-13-17-24(36)18-14-20)34(25)31(37)39-33(44)40-32(34)38/h1-18,25-26,29-30H,(H4,37,38,39,40,44)
• InChIKey: XESONHBAVUQEJP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 120.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone (CID 11342688) is (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone is NC1=NC(=S)N=C(N)C12C(C(=O)c1ccc(Cl)cc1)C(c1ccccc1)OC(c1ccccc1)C2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone?

The InChIKey is XESONHBAVUQEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N4O3S/c35-23-15-11-19(12-16-23)27(41)25-29(21-7-3-1-4-8-21)43-30(22-9-5-2-6-10-22)26(28(42)20-13-17-24(36)18-14-20)34(25)31(37)39-33(44)40-32(34)38/h1-18,25-26,29-30H,(H4,37,38,39,40,44).

What are the key properties of (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone?

(4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone has a molecular weight of 641.58 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[1,5-diamino-11-(4-chlorobenzoyl)-8,10-diphenyl-3-sulfanylidene-9-oxa-2,4-diazaspiro[5.5]undeca-1,4-dien-7-yl]methanone is sourced from PubChem (CID 11342688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).