(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride

C47H57BBr3ClF4N2O6S — CID 157085835

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride (PubChem CID 157085835) has the molecular formula C47H57BBr3ClF4N2O6S and a molecular weight of 1140.02 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride
• PubChem CID: 157085835
• Molecular Formula: C47H57BBr3ClF4N2O6S
• Molecular Weight: 1140.02 g/mol
• Exact Mass: 1136.12
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride
• SMILES: COCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)cc(C)c21.FB(F)F.O=S(=O)(c1ccccc1)C(Br)(Br)Br.[F-]
• InChI: InChI=1S/C40H52ClN2O4.C7H5Br3O2S.BF3.FH/c1-26-22-30(46-9)24-32-37(26)42(18-20-44-7)34(39(32,3)4)16-14-28-12-11-13-29(36(28)41)15-17-35-40(5,6)33-25-31(47-10)23-27(2)38(33)43(35)19-21-45-8;8-7(9,10)13(11,12)6-4-2-1-3-5-6;2-1(3)4;/h14-17,22-25H,11-13,18-21H2,1-10H3;1-5H;;1H/q+1;;;/p-1
• InChIKey: AEBOSDOOJZXCKL-UHFFFAOYSA-M
• XLogP: 9.97
• TPSA: 77.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.02
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride (CID 157085835) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride is COCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC)c4c(C)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)cc(C)c21.FB(F)F.O=S(=O)(c1ccccc1)C(Br)(Br)Br.[F-].

What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride?

The InChIKey is AEBOSDOOJZXCKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H52ClN2O4.C7H5Br3O2S.BF3.FH/c1-26-22-30(46-9)24-32-37(26)42(18-20-44-7)34(39(32,3)4)16-14-28-12-11-13-29(36(28)41)15-17-35-40(5,6)33-25-31(47-10)23-27(2)38(33)43(35)19-21-45-8;8-7(9,10)13(11,12)6-4-2-1-3-5-6;2-1(3)4;/h14-17,22-25H,11-13,18-21H2,1-10H3;1-5H;;1H/q+1;;;/p-1.

What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride has a molecular weight of 1140.02 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride is sourced from PubChem (CID 157085835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).