[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide

C24H11F4I3O4P3S- — CID 171721937

About [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide

[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide (PubChem CID 171721937) has the molecular formula C24H11F4I3O4P3S- and a molecular weight of 945.04 g/mol. Its IUPAC name is [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide.

Molecular Properties

• Compound Name: [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
• PubChem CID: 171721937
• Molecular Formula: C24H11F4I3O4P3S-
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.67
• IUPAC Name: [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
• SMILES: [H]P=S([PH-])(=P[H])c1c(F)c(F)c(OC(=O)c2ccc(OC(=O)c3cc(I)cc(I)c3I)c3ccccc23)c(F)c1F
• InChI: InChI=1S/C24H11F4I3O4P3S/c25-16-18(27)22(39(36,37)38)19(28)17(26)21(16)35-23(32)12-5-6-15(11-4-2-1-3-10(11)12)34-24(33)13-7-9(29)8-14(30)20(13)31/h1-8,36-38H/q-1
• InChIKey: CXNVHDVAZXTZHS-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The IUPAC name of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide (CID 171721937) is [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide.

What is the SMILES notation for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The canonical SMILES for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide is [H]P=S([PH-])(=P[H])c1c(F)c(F)c(OC(=O)c2ccc(OC(=O)c3cc(I)cc(I)c3I)c3ccccc23)c(F)c1F.

What is the InChIKey of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The InChIKey is CXNVHDVAZXTZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F4I3O4P3S/c25-16-18(27)22(39(36,37)38)19(28)17(26)21(16)35-23(32)12-5-6-15(11-4-2-1-3-10(11)12)34-24(33)13-7-9(29)8-14(30)20(13)31/h1-8,36-38H/q-1.

What are the key properties of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide has a molecular weight of 945.04 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide is sourced from PubChem (CID 171721937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).