(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole

C35H31F6N2+ — CID 20729185

IUPAC(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole
SMILESCC1(C)C(/C=C/C=C2/N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)=[N+](CC(F)(F)F)c2ccc3ccccc3c21
InChIInChI=1S/C35H31F6N2/c1-32(2)28(42(20-34(36,37)38)26-18-16-22-10-5-7-12-24(22)30(26)32)14-9-15-29-33(3,4)31-25-13-8-6-11-23(25)17-19-27(31)43(29)21-35(39,40)41/h5-19H,20-21H2,1-4H3/q+1
InChIKeyGRTSLRYFOWOIPM-UHFFFAOYSA-N
MW593.64 g/mol
LogP9.73
Rot. Bonds4

About (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole

(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole (PubChem CID 20729185) has the molecular formula C35H31F6N2+ and a molecular weight of 593.64 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole
PubChem CID20729185
Molecular FormulaC35H31F6N2+
Molecular Weight593.64 g/mol
Exact Mass593.24
IUPAC Name(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole
SMILESCC1(C)C(/C=C/C=C2/N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)=[N+](CC(F)(F)F)c2ccc3ccccc3c21
InChIInChI=1S/C35H31F6N2/c1-32(2)28(42(20-34(36,37)38)26-18-16-22-10-5-7-12-24(22)30(26)32)14-9-15-29-33(3,4)31-25-13-8-6-11-23(25)17-19-27(31)43(29)21-35(39,40)41/h5-19H,20-21H2,1-4H3/q+1
InChIKeyGRTSLRYFOWOIPM-UHFFFAOYSA-N
XLogP9.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole?
The IUPAC name of (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole (CID 20729185) is (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole.
What is the SMILES notation for (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole?
The canonical SMILES for (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole is CC1(C)C(/C=C/C=C2/N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)=[N+](CC(F)(F)F)c2ccc3ccccc3c21.
What is the InChIKey of (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole?
The InChIKey is GRTSLRYFOWOIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N2/c1-32(2)28(42(20-34(36,37)38)26-18-16-22-10-5-7-12-24(22)30(26)32)14-9-15-29-33(3,4)31-25-13-8-6-11-23(25)17-19-27(31)43(29)21-35(39,40)41/h5-19H,20-21H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole?
(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole has a molecular weight of 593.64 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole is sourced from PubChem (CID 20729185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).