2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid

C52H44N4O8S — CID 58194046

About 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid

2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid (PubChem CID 58194046) has the molecular formula C52H44N4O8S and a molecular weight of 885.01 g/mol. Its IUPAC name is 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
• PubChem CID: 58194046
• Molecular Formula: C52H44N4O8S
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.29
• IUPAC Name: 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1cc(C)c(NC(=O)c2ccccc2)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cc(C)c(NC(=O)c5ccccc5C(=O)O)c4C)cc3oc-2c1
• InChI: InChI=1S/C52H44N4O8S/c1-28-24-30(3)48(55-50(57)34-14-8-7-9-15-34)32(5)46(28)53-35-20-22-39-42(26-35)64-43-27-36(21-23-40(43)45(39)41-18-12-13-19-44(41)65(61,62)63)54-47-29(2)25-31(4)49(33(47)6)56-51(58)37-16-10-11-17-38(37)52(59)60/h7-27,54H,1-6H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62,63)/b53-35+
• InChIKey: QCLQRLKMRYIWHY-XRVUAAMPSA-N
• XLogP: 11.48
• TPSA: 187.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid (CID 58194046) is 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid is Cc1cc(C)c(NC(=O)c2ccccc2)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cc(C)c(NC(=O)c5ccccc5C(=O)O)c4C)cc3oc-2c1.

What is the InChIKey of 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid?

The InChIKey is QCLQRLKMRYIWHY-XRVUAAMPSA-N. The full InChI is InChI=1S/C52H44N4O8S/c1-28-24-30(3)48(55-50(57)34-14-8-7-9-15-34)32(5)46(28)53-35-20-22-39-42(26-35)64-43-27-36(21-23-40(43)45(39)41-18-12-13-19-44(41)65(61,62)63)54-47-29(2)25-31(4)49(33(47)6)56-51(58)37-16-10-11-17-38(37)52(59)60/h7-27,54H,1-6H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62,63)/b53-35+.

What are the key properties of 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid?

2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid has a molecular weight of 885.01 g/mol, XLogP of 11.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58194046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).