2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

C41H35N4O8S2+ — CID 58803822

IUPAC2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p+1
InChIKeyPHRZLTWBSACGJQ-UHFFFAOYSA-O
MW775.89 g/mol
LogP8.76
Rot. Bonds13

About 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid

2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (PubChem CID 58803822) has the molecular formula C41H35N4O8S2+ and a molecular weight of 775.89 g/mol. Its IUPAC name is 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
PubChem CID58803822
Molecular FormulaC41H35N4O8S2+
Molecular Weight775.89 g/mol
Exact Mass775.19
IUPAC Name2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid
SMILESCCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p+1
InChIKeyPHRZLTWBSACGJQ-UHFFFAOYSA-O
XLogP8.76
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid (CID 58803822) is 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is CCC(=Cc1oc2ccc(-n3cccc3)cc2[n+]1Cc1ccccc1SOOO)C=C1Oc2ccc(-n3cccc3)cc2N1Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
The InChIKey is PHRZLTWBSACGJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H34N4O8S2/c1-2-29(23-40-44(27-30-11-3-5-13-38(30)54-53-52-46)34-25-32(15-17-36(34)50-40)42-19-7-8-20-42)24-41-45(28-31-12-4-6-14-39(31)55(47,48)49)35-26-33(16-18-37(35)51-41)43-21-9-10-22-43/h3-26H,2,27-28H2,1H3,(H-,46,47,48,49)/p+1.
What are the key properties of 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid?
2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid has a molecular weight of 775.89 g/mol, XLogP of 8.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-pyrrol-1-yl-2-[2-[[5-pyrrol-1-yl-3-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 58803822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).