(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole

C47H38ClN2S2+ — CID 126579359

IUPAC(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole
SMILESCCn1/c(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(Sc5ccccc5)c5cccc3c45)=C2Cl)c2cccc3c(Sc4ccccc4)ccc1c32
InChIInChI=1S/C47H38ClN2S2/c1-3-49-39(35-17-11-19-37-43(29-27-41(49)45(35)37)51-33-13-7-5-8-14-33)25-23-31-21-22-32(47(31)48)24-26-40-36-18-12-20-38-44(52-34-15-9-6-10-16-34)30-28-42(46(36)38)50(40)4-2/h5-20,23-30H,3-4,21-22H2,1-2H3/q+1
InChIKeyYXCZIDCUWRHFIW-UHFFFAOYSA-N
MW730.42 g/mol
LogP12.71
Rot. Bonds9

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole (PubChem CID 126579359) has the molecular formula C47H38ClN2S2+ and a molecular weight of 730.42 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole
PubChem CID126579359
Molecular FormulaC47H38ClN2S2+
Molecular Weight730.42 g/mol
Exact Mass729.22
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole
SMILESCCn1/c(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(Sc5ccccc5)c5cccc3c45)=C2Cl)c2cccc3c(Sc4ccccc4)ccc1c32
InChIInChI=1S/C47H38ClN2S2/c1-3-49-39(35-17-11-19-37-43(29-27-41(49)45(35)37)51-33-13-7-5-8-14-33)25-23-31-21-22-32(47(31)48)24-26-40-36-18-12-20-38-44(52-34-15-9-6-10-16-34)30-28-42(46(36)38)50(40)4-2/h5-20,23-30H,3-4,21-22H2,1-2H3/q+1
InChIKeyYXCZIDCUWRHFIW-UHFFFAOYSA-N
XLogP12.71
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.42
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole with MolForge

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Related Compounds

(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
CID 45115001
1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
CID 57347266
1-butyl-2-[2-[3-[2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
CID 57370166
bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole
CID 129008513
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975
2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide
CID 158098914
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide
CID 162332197
2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
CID 46783966
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906
8-[1-(ethylcarbamoyl)-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-8-oxooctanoic acid
CID 159286881
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;N-[2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;pentakis(tritide)
CID 159466541

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole?
The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole (CID 126579359) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole?
The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole is CCn1/c(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(Sc5ccccc5)c5cccc3c45)=C2Cl)c2cccc3c(Sc4ccccc4)ccc1c32.
What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole?
The InChIKey is YXCZIDCUWRHFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38ClN2S2/c1-3-49-39(35-17-11-19-37-43(29-27-41(49)45(35)37)51-33-13-7-5-8-14-33)25-23-31-21-22-32(47(31)48)24-26-40-36-18-12-20-38-44(52-34-15-9-6-10-16-34)30-28-42(46(36)38)50(40)4-2/h5-20,23-30H,3-4,21-22H2,1-2H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole?
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole has a molecular weight of 730.42 g/mol, XLogP of 12.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole is sourced from PubChem (CID 126579359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).