(2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole

C51H51N2+ — CID 177406116

About (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole

(2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole (PubChem CID 177406116) has the molecular formula C51H51N2+ and a molecular weight of 691.98 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole
• PubChem CID: 177406116
• Molecular Formula: C51H51N2+
• Molecular Weight: 691.98 g/mol
• Exact Mass: 691.40
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole
• SMILES: CC1CC(/C=C/C2=[N+](C)c3ccc(-c4ccccc4)cc3C2(C)C)=C(c2ccccc2)/C(=C/C=C2/N(C)c3ccc(-c4ccccc4)cc3C2(C)C)C1
• InChI: InChI=1S/C51H51N2/c1-35-31-41(25-29-47-50(2,3)43-33-39(23-27-45(43)52(47)6)36-17-11-8-12-18-36)49(38-21-15-10-16-22-38)42(32-35)26-30-48-51(4,5)44-34-40(24-28-46(44)53(48)7)37-19-13-9-14-20-37/h8-30,33-35H,31-32H2,1-7H3/q+1
• InChIKey: RULAOERUCMRPMN-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.98
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole (CID 177406116) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole is CC1CC(/C=C/C2=[N+](C)c3ccc(-c4ccccc4)cc3C2(C)C)=C(c2ccccc2)/C(=C/C=C2/N(C)c3ccc(-c4ccccc4)cc3C2(C)C)C1.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole?

The InChIKey is RULAOERUCMRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N2/c1-35-31-41(25-29-47-50(2,3)43-33-39(23-27-45(43)52(47)6)36-17-11-8-12-18-36)49(38-21-15-10-16-22-38)42(32-35)26-30-48-51(4,5)44-34-40(24-28-46(44)53(48)7)37-19-13-9-14-20-37/h8-30,33-35H,31-32H2,1-7H3/q+1.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole?

(2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole has a molecular weight of 691.98 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2E)-2-[5-methyl-2-phenyl-3-[(E)-2-(1,3,3-trimethyl-5-phenylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-phenylindole is sourced from PubChem (CID 177406116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).