2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid

C63H42N6O24S6 — CID 91239282

IUPAC2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O11S3.C21H14N2O8S2.C21H14N2O5S/c1-10-6-14-18(16(7-10)36(27,28)29)22-20(33-14)11-2-4-12(5-3-11)21-23-19-15(34-21)8-13(35(24,25)26)9-17(19)37(30,31)32;1-11-2-7-15-16(8-11)30-20(22-15)12-3-5-13(6-4-12)21-23-19-17(31-21)9-14(32(24,25)26)10-18(19)33(27,28)29;1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);2-10H,1H3,(H,24,25,26)(H,27,28,29);2-11H,1H3,(H,24,25,26)
InChIKeyJCRJKKITYSVYHZ-UHFFFAOYSA-N
MW1459.45 g/mol
LogP12.31
Rot. Bonds12

About 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid

2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid (PubChem CID 91239282) has the molecular formula C63H42N6O24S6 and a molecular weight of 1459.45 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
PubChem CID91239282
Molecular FormulaC63H42N6O24S6
Molecular Weight1459.45 g/mol
Exact Mass1458.06
IUPAC Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O11S3.C21H14N2O8S2.C21H14N2O5S/c1-10-6-14-18(16(7-10)36(27,28)29)22-20(33-14)11-2-4-12(5-3-11)21-23-19-15(34-21)8-13(35(24,25)26)9-17(19)37(30,31)32;1-11-2-7-15-16(8-11)30-20(22-15)12-3-5-13(6-4-12)21-23-19-17(31-21)9-14(32(24,25)26)10-18(19)33(27,28)29;1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);2-10H,1H3,(H,24,25,26)(H,27,28,29);2-11H,1H3,(H,24,25,26)
InChIKeyJCRJKKITYSVYHZ-UHFFFAOYSA-N
XLogP12.31
TPSA482.40 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.45
LogP ≤ 512.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid with MolForge

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Related Compounds

2-[4-(1,3-Benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
CID 9800668
2-[4-(4,6-Disulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 9852250
2-[4-(6-Sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 9893818
2-[4-(6-Sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
CID 9934489
2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 20643390
2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 20643391
2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid
CID 20643392
2-[4-(6-Methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 20643404
2-[4-(6-Methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
CID 20643407
2-[4-(6-Methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid
CID 20643408
6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
CID 20689905
6-methyl-2-[(E)-2-(6-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
CID 20689906

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 91239282) is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.
What is the SMILES notation for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5o4)cc3)oc2c1.
What is the InChIKey of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The InChIKey is JCRJKKITYSVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O11S3.C21H14N2O8S2.C21H14N2O5S/c1-10-6-14-18(16(7-10)36(27,28)29)22-20(33-14)11-2-4-12(5-3-11)21-23-19-15(34-21)8-13(35(24,25)26)9-17(19)37(30,31)32;1-11-2-7-15-16(8-11)30-20(22-15)12-3-5-13(6-4-12)21-23-19-17(31-21)9-14(32(24,25)26)10-18(19)33(27,28)29;1-12-2-8-16-18(10-12)27-20(22-16)13-3-5-14(6-4-13)21-23-17-9-7-15(29(24,25)26)11-19(17)28-21/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);2-10H,1H3,(H,24,25,26)(H,27,28,29);2-11H,1H3,(H,24,25,26).
What are the key properties of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 1459.45 g/mol, XLogP of 12.31, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is sourced from PubChem (CID 91239282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).