(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate

C38H34N2O5S — CID 165360430

IUPAC(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H27N2O2.C7H8O3S/c1-3-32-26-19-24(22-11-7-5-8-12-22)15-17-28(26)34-30(32)21-31-33(4-2)27-20-25(16-18-29(27)35-31)23-13-9-6-10-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWCCFODNJONSZOS-UHFFFAOYSA-M
MW630.77 g/mol
LogP8.19
Rot. Bonds6

About (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate (PubChem CID 165360430) has the molecular formula C38H34N2O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
PubChem CID165360430
Molecular FormulaC38H34N2O5S
Molecular Weight630.77 g/mol
Exact Mass630.22
IUPAC Name(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H27N2O2.C7H8O3S/c1-3-32-26-19-24(22-11-7-5-8-12-22)15-17-28(26)34-30(32)21-31-33(4-2)27-20-25(16-18-29(27)35-31)23-13-9-6-10-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWCCFODNJONSZOS-UHFFFAOYSA-M
XLogP8.19
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate (CID 165360430) is (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The canonical SMILES for (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate is CCN1/C(=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The InChIKey is WCCFODNJONSZOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2O2.C7H8O3S/c1-3-32-26-19-24(22-11-7-5-8-12-22)15-17-28(26)34-30(32)21-31-33(4-2)27-20-25(16-18-29(27)35-31)23-13-9-6-10-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate has a molecular weight of 630.77 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 165360430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).