(2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate

C50H29I6NO5S2+2 — CID 166841080

About (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate

(2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate (PubChem CID 166841080) has the molecular formula C50H29I6NO5S2+2 and a molecular weight of 1549.34 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate.

Molecular Properties

• Compound Name: (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate
• PubChem CID: 166841080
• Molecular Formula: C50H29I6NO5S2+2
• Molecular Weight: 1549.34 g/mol
• Exact Mass: 1548.57
• IUPAC Name: (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Oc3ccc(-c4ccc5c(c4)[S+](c4ccc(C(O)Oc6c(I)cc(I)cc6I)cc4)c4ccccc4N5)cc32)cc1
• InChI: InChI=1S/C50H29I6NO5S2/c51-31-23-35(53)47(36(54)24-31)61-49(58)27-9-15-33(16-10-27)63-43-7-3-1-5-39(43)57-40-19-13-29(21-45(40)63)30-14-20-42-46(22-30)64(44-8-4-2-6-41(44)60-42)34-17-11-28(12-18-34)50(59)62-48-37(55)25-32(52)26-38(48)56/h1-26,49,57-58H/q+2
• InChIKey: HYHKIXDRDVXYHM-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1549.34
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate?

The IUPAC name of (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate (CID 166841080) is (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate.

What is the SMILES notation for (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate?

The canonical SMILES for (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+]2c3ccccc3Oc3ccc(-c4ccc5c(c4)[S+](c4ccc(C(O)Oc6c(I)cc(I)cc6I)cc4)c4ccccc4N5)cc32)cc1.

What is the InChIKey of (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate?

The InChIKey is HYHKIXDRDVXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29I6NO5S2/c51-31-23-35(53)47(36(54)24-31)61-49(58)27-9-15-33(16-10-27)63-43-7-3-1-5-39(43)57-40-19-13-29(21-45(40)63)30-14-20-42-46(22-30)64(44-8-4-2-6-41(44)60-42)34-17-11-28(12-18-34)50(59)62-48-37(55)25-32(52)26-38(48)56/h1-26,49,57-58H/q+2.

What are the key properties of (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate?

(2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate has a molecular weight of 1549.34 g/mol, XLogP of 15.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-triiodophenyl) 4-[2-[5-[4-[hydroxy-(2,4,6-triiodophenoxy)methyl]phenyl]-10H-phenothiazin-5-ium-3-yl]phenoxathiin-10-ium-10-yl]benzoate is sourced from PubChem (CID 166841080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).