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

C40H52BClF4N2O4 — CID 22138105

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

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate (PubChem CID 22138105) has the molecular formula C40H52BClF4N2O4 and a molecular weight of 747.12 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate
• PubChem CID: 22138105
• Molecular Formula: C40H52BClF4N2O4
• Molecular Weight: 747.12 g/mol
• Exact Mass: 746.36
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate
• SMILES: COc1cc(C)c2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(C(C)OC)c4c(C)cc(OC)cc4C3(C)C)CCC1)=[N+]2C(C)OC.F[B-](F)(F)F
• InChI: InChI=1S/C40H52ClN2O4.BF4/c1-24-20-30(46-11)22-32-37(24)42(26(3)44-9)34(39(32,5)6)18-16-28-14-13-15-29(36(28)41)17-19-35-40(7,8)33-23-31(47-12)21-25(2)38(33)43(35)27(4)45-10;2-1(3,4)5/h16-23,26-27H,13-15H2,1-12H3;/q+1;-1
• InChIKey: FYQOBBICOHOLCZ-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 43.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.12
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate (CID 22138105) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate.

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

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate is COc1cc(C)c2c(c1)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(C(C)OC)c4c(C)cc(OC)cc4C3(C)C)CCC1)=[N+]2C(C)OC.F[B-](F)(F)F.

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

The InChIKey is FYQOBBICOHOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN2O4.BF4/c1-24-20-30(46-11)22-32-37(24)42(26(3)44-9)34(39(32,5)6)18-16-28-14-13-15-29(36(28)41)17-19-35-40(7,8)33-23-31(47-12)21-25(2)38(33)43(35)27(4)45-10;2-1(3,4)5/h16-23,26-27H,13-15H2,1-12H3;/q+1;-1.

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

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate has a molecular weight of 747.12 g/mol, XLogP of 10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(1-methoxyethyl)-3,3,7-trimethylindole tetrafluoroborate is sourced from PubChem (CID 22138105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).