bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium

C97H95N7O5S+4 — CID 91035052

IUPACbis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium
SMILESCCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1C)/C=C1/Oc2ccc(-c3ccccc3)cc2N1C.CC[NH+](CC)CC
InChIInChI=1S/C33H29N2OS.2C29H25N2O2.C6H15N/c1-4-23(19-32-34(2)28-21-26(15-17-30(28)36-32)24-11-7-5-8-12-24)20-33-35(3)29-22-27(16-18-31(29)37-33)25-13-9-6-10-14-25;2*1-4-19(13-28-30(2)24-15-20-9-5-7-11-22(20)17-26(24)32-28)14-29-31(3)25-16-21-10-6-8-12-23(21)18-27(25)33-29;1-4-7(5-2)6-3/h5-22H,4H2,1-3H3;2*5-18H,4H2,1-3H3;4-6H2,1-3H3/q3*+1;/p+1
InChIKeyARFUWBWURCPGIO-UHFFFAOYSA-O
MW1470.94 g/mol
LogP21.61
Rot. Bonds14

About bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium

bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium (PubChem CID 91035052) has the molecular formula C97H95N7O5S+4 and a molecular weight of 1470.94 g/mol. Its IUPAC name is bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium.

Molecular Properties

Compound Namebis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium
PubChem CID91035052
Molecular FormulaC97H95N7O5S+4
Molecular Weight1470.94 g/mol
Exact Mass1469.71
IUPAC Namebis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium
SMILESCCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1C)/C=C1/Oc2ccc(-c3ccccc3)cc2N1C.CC[NH+](CC)CC
InChIInChI=1S/C33H29N2OS.2C29H25N2O2.C6H15N/c1-4-23(19-32-34(2)28-21-26(15-17-30(28)36-32)24-11-7-5-8-12-24)20-33-35(3)29-22-27(16-18-31(29)37-33)25-13-9-6-10-14-25;2*1-4-19(13-28-30(2)24-15-20-9-5-7-11-22(20)17-26(24)32-28)14-29-31(3)25-16-21-10-6-8-12-23(21)18-27(25)33-29;1-4-7(5-2)6-3/h5-22H,4H2,1-3H3;2*5-18H,4H2,1-3H3;4-6H2,1-3H3/q3*+1;/p+1
InChIKeyARFUWBWURCPGIO-UHFFFAOYSA-O
XLogP21.61
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001470.94
LogP ≤ 521.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium with MolForge

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Related Compounds

Benzo[g][1,3]benzoxazole;6-fluoro-1,3-benzoxazole;2-(methoxymethyl)-1,3-benzoxazole;2-(4-methoxyphenyl)-1,3-benzoxazole;6-methyl-1,3-benzoxazole;2-methyl-6-phenyl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-propan-2-yl-1,3-benzoxazole;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2,5,6-trimethyl-1,3-benzoxazole
CID 157837042
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
5-tert-butyl-2-[5-(5-tert-butyl-3H-indol-2-yl)thieno[3,2-b]thiophen-2-yl]-3H-indole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[5-(5,7-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3,6-diphenylthieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzoxazole;2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole;2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 158300514
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
2-[9,10-Ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
CID 159683662
Benzo[f][1,3]benzothiazol-2-yl-dimethyl-naphthalen-1-ylsilane;benzo[f][1,3]benzothiazol-2-yl-dimethyl-[4-(trifluoromethyl)phenyl]silane;benzo[f][1,3]benzoxazol-2-yl-dimethyl-(4-phenylphenyl)silane;[3,4-bis(trifluoromethyl)phenyl]-dimethyl-(6-trimethylsilyl-1,3-benzoxazol-2-yl)silane;dimethyl-(4-methylphenyl)-(6-trimethylsilyl-1,3-benzothiazol-2-yl)silane;dimethyl-(4-phenylphenyl)-(6-trimethylsilyl-1,3-benzoxazol-2-yl)silane
CID 159730650
1,3-Benzothiazol-2-yl-dimethyl-naphthalen-1-ylsilane;1,3-benzothiazol-2-yl-dimethyl-phenylsilane;[3,4-bis(trifluoromethyl)phenyl]-dimethyl-(6-phenyl-1,3-benzoxazol-2-yl)silane;dimethyl-naphthalen-2-yl-(6-phenyl-1,3-benzoxazol-2-yl)silane;dimethyl-naphthalen-1-yl-(6-trimethylsilyl-1,3-benzothiazol-2-yl)silane;dimethyl-naphthalen-2-yl-(6-trimethylsilyl-1,3-benzothiazol-2-yl)silane;dimethyl-(6-phenyl-1,3-benzothiazol-2-yl)-(4-phenylphenyl)silane
CID 160326364
6-Tert-butyl-2-[4-(6-tert-butyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-tert-butyl-2-[4-(6-tert-butyl-1,3-benzoxazol-2-yl)-2,5-diphenylphenyl]-1,3-benzoxazole;2-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dimethyl-1,3-benzoxazole;2-[2,5-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-methyl-1,3-benzothiazole;2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole;6-methyl-2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole;6-phenyl-2-[4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-(trifluoromethyl)-2-[4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1,3-benzoxazole
CID 160473332
CID 161929645
CID 161929645
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[6-(5,7-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole;2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[4,8-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[6-(5,7-diphenyl-1,3-benzoxazol-2-yl)naphthalen-2-yl]-5,7-diphenyl-1,3-benzoxazole;6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 162096067
5-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 162208146
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-1-ylnaphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-2-ylnaphthalen-2-amine
CID 167572337

Frequently Asked Questions

What is the IUPAC name of bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium?
The IUPAC name of bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium (CID 91035052) is bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium.
What is the SMILES notation for bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium?
The canonical SMILES for bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium is CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.CCC(=C/c1sc2ccc(-c3ccccc3)cc2[n+]1C)/C=C1/Oc2ccc(-c3ccccc3)cc2N1C.CC[NH+](CC)CC.
What is the InChIKey of bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium?
The InChIKey is ARFUWBWURCPGIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29N2OS.2C29H25N2O2.C6H15N/c1-4-23(19-32-34(2)28-21-26(15-17-30(28)36-32)24-11-7-5-8-12-24)20-33-35(3)29-22-27(16-18-31(29)37-33)25-13-9-6-10-14-25;2*1-4-19(13-28-30(2)24-15-20-9-5-7-11-22(20)17-26(24)32-28)14-29-31(3)25-16-21-10-6-8-12-23(21)18-27(25)33-29;1-4-7(5-2)6-3/h5-22H,4H2,1-3H3;2*5-18H,4H2,1-3H3;4-6H2,1-3H3/q3*+1;/p+1.
What are the key properties of bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium?
bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium has a molecular weight of 1470.94 g/mol, XLogP of 21.61, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole);(2E)-3-methyl-2-[(2Z)-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;triethylazanium is sourced from PubChem (CID 91035052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).