1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

C41H37F2N2+ — CID 91475183

About 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (PubChem CID 91475183) has the molecular formula C41H37F2N2+ and a molecular weight of 595.76 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• PubChem CID: 91475183
• Molecular Formula: C41H37F2N2+
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.29
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• SMILES: C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccc(F)cc2F)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C41H37F2N2/c1-6-24-40(2)36(44(4)34-22-19-27-12-7-9-14-31(27)38(34)40)16-11-17-37-41(3,26-29-18-21-30(42)25-33(29)43)39-32-15-10-8-13-28(32)20-23-35(39)45(37)5/h6-23,25H,1,24,26H2,2-5H3/q+1
• InChIKey: FUXCSGMORBIORG-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (CID 91475183) is 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccc(F)cc2F)N(C)c2ccc3ccccc3c21.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The InChIKey is FUXCSGMORBIORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F2N2/c1-6-24-40(2)36(44(4)34-22-19-27-12-7-9-14-31(27)38(34)40)16-11-17-37-41(3,26-29-18-21-30(42)25-33(29)43)39-32-15-10-8-13-28(32)20-23-35(39)45(37)5/h6-23,25H,1,24,26H2,2-5H3/q+1.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium has a molecular weight of 595.76 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 91475183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).