(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane

C47H49N4+ — CID 142180945

IUPAC(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane
SMILESCC.CC1=[N+](C)c2ccccc2/C1=C(/C=C/C=C(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C45H43N4.C2H6/c1-28-42(32-18-9-13-24-38(32)46(28)5)36(43-29(2)47(6)39-25-14-10-19-33(39)43)22-17-23-37(44-30(3)48(7)40-26-15-11-20-34(40)44)45-31(4)49(8)41-27-16-12-21-35(41)45;1-2/h9-27H,1-8H3;1-2H3/q+1;
InChIKeyFRKMIYGPXJXUIU-UHFFFAOYSA-N
MW669.94 g/mol
LogP11.46
Rot. Bonds5

About (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane

(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane (PubChem CID 142180945) has the molecular formula C47H49N4+ and a molecular weight of 669.94 g/mol. Its IUPAC name is (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane.

Molecular Properties

Compound Name(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane
PubChem CID142180945
Molecular FormulaC47H49N4+
Molecular Weight669.94 g/mol
Exact Mass669.40
IUPAC Name(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane
SMILESCC.CC1=[N+](C)c2ccccc2/C1=C(/C=C/C=C(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C45H43N4.C2H6/c1-28-42(32-18-9-13-24-38(32)46(28)5)36(43-29(2)47(6)39-25-14-10-19-33(39)43)22-17-23-37(44-30(3)48(7)40-26-15-11-20-34(40)44)45-31(4)49(8)41-27-16-12-21-35(41)45;1-2/h9-27H,1-8H3;1-2H3/q+1;
InChIKeyFRKMIYGPXJXUIU-UHFFFAOYSA-N
XLogP11.46
TPSA17.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.94
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one
CID 90950679
4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 72747161
ethane;1,2,3-trimethylindole
CID 91590745
N'-amino-1,2-dimethylindole-3-carboximidamide
CID 83532039
N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine
CID 59768777
1-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 7087146
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
1,2-dimethyl-3-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]indole
CID 122434019
ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)
CID 160660144
(1,2-dimethylindol-3-yl)-(1-methylindol-3-yl)methanone
CID 23544603
ethane;bis(9-methylcarbazole)
CID 159710949
6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
CID 54117287

Frequently Asked Questions

What is the IUPAC name of (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane?
The IUPAC name of (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane (CID 142180945) is (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane.
What is the SMILES notation for (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane?
The canonical SMILES for (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane is CC.CC1=[N+](C)c2ccccc2/C1=C(/C=C/C=C(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12.
What is the InChIKey of (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane?
The InChIKey is FRKMIYGPXJXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N4.C2H6/c1-28-42(32-18-9-13-24-38(32)46(28)5)36(43-29(2)47(6)39-25-14-10-19-33(39)43)22-17-23-37(44-30(3)48(7)40-26-15-11-20-34(40)44)45-31(4)49(8)41-27-16-12-21-35(41)45;1-2/h9-27H,1-8H3;1-2H3/q+1;.
What are the key properties of (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane?
(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane has a molecular weight of 669.94 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane is sourced from PubChem (CID 142180945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).