1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane

C46H54F6N2O4S2 — CID 161495773

IUPAC1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane
SMILESC.CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H47N2.C4H3F6O4S2.CH4/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;/h11-27H,7-10,28-29H2,1-6H3;1H3;1H4/q+1;-1;
InChIKeyWGEIZVSFRCFULS-UHFFFAOYSA-N
MW877.07 g/mol
LogP12.76
Rot. Bonds11

About 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane

1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane (PubChem CID 161495773) has the molecular formula C46H54F6N2O4S2 and a molecular weight of 877.07 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane
PubChem CID161495773
Molecular FormulaC46H54F6N2O4S2
Molecular Weight877.07 g/mol
Exact Mass876.34
IUPAC Name1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane
SMILESC.CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H47N2.C4H3F6O4S2.CH4/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;/h11-27H,7-10,28-29H2,1-6H3;1H3;1H4/q+1;-1;
InChIKeyWGEIZVSFRCFULS-UHFFFAOYSA-N
XLogP12.76
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane with MolForge

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Related Compounds

acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol
CID 170959759
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
CID 166600377
CID 166600377
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane (CID 161495773) is 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane is C.CCCCN1/C(=C/C=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane?
The InChIKey is WGEIZVSFRCFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2.C4H3F6O4S2.CH4/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;1-2(15(11,12)3(5,6)7)16(13,14)4(8,9)10;/h11-27H,7-10,28-29H2,1-6H3;1H3;1H4/q+1;-1;.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane?
1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane has a molecular weight of 877.07 g/mol, XLogP of 12.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;methane is sourced from PubChem (CID 161495773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).