4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C70H62Cl2F7N7O8S2 — CID 90862472

About 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 90862472) has the molecular formula C70H62Cl2F7N7O8S2 and a molecular weight of 1397.33 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 90862472
• Molecular Formula: C70H62Cl2F7N7O8S2
• Molecular Weight: 1397.33 g/mol
• Exact Mass: 1395.34
• IUPAC Name: 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1c1ccccc1.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CC(F)(F)C(F)F)N(CCCCS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21
• InChI: InChI=1S/C40H34N2O5S.C30H28Cl2F7N5O3S/c1-2-29(25-39-41(23-12-24-48(43,44)45)35-27-32(19-21-37(35)46-39)30-13-6-3-7-14-30)26-40-42(34-17-10-5-11-18-34)36-28-33(20-22-38(36)47-40)31-15-8-4-9-16-31;1-3-41-24-14-20(31)18(16-40)12-22(24)43(10-5-6-11-48(45,46)47)26(41)8-7-9-27-42(4-2)25-15-21(32)19(30(37,38)39)13-23(25)44(27)17-29(35,36)28(33)34/h3-11,13-22,25-28H,2,12,23-24H2,1H3;7-9,12-15,28H,3-6,10-11,17H2,1-2H3
• InChIKey: XZNMOSAOMBUGPE-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 182.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.33
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 90862472) is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1c1ccccc1.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CC(F)(F)C(F)F)N(CCCCS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is XZNMOSAOMBUGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O5S.C30H28Cl2F7N5O3S/c1-2-29(25-39-41(23-12-24-48(43,44)45)35-27-32(19-21-37(35)46-39)30-13-6-3-7-14-30)26-40-42(34-17-10-5-11-18-34)36-28-33(20-22-38(36)47-40)31-15-8-4-9-16-31;1-3-41-24-14-20(31)18(16-40)12-22(24)43(10-5-6-11-48(45,46)47)26(41)8-7-9-27-42(4-2)25-15-21(32)19(30(37,38)39)13-23(25)44(27)17-29(35,36)28(33)34/h3-11,13-22,25-28H,2,12,23-24H2,1H3;7-9,12-15,28H,3-6,10-11,17H2,1-2H3.

What are the key properties of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1397.33 g/mol, XLogP of 16.43, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-cyano-3-ethylbenzimidazol-1-yl]butane-1-sulfonate;3-[2-[2-[(3,5-diphenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90862472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).