(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole

C47H47N2O2S+ — CID 58480937

IUPAC(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C47H47N2O2S/c1-7-48-39-28-24-32-16-12-14-20-37(32)43(39)46(3,4)41(48)30-26-34-22-23-35(45(34)52(50,51)36-18-10-9-11-19-36)27-31-42-47(5,6)44-38-21-15-13-17-33(38)25-29-40(44)49(42)8-2/h9-21,24-31H,7-8,22-23H2,1-6H3/q+1
InChIKeyXEPFPCREQRQXAY-UHFFFAOYSA-N
MW703.97 g/mol
LogP11.10
Rot. Bonds7

About (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole (PubChem CID 58480937) has the molecular formula C47H47N2O2S+ and a molecular weight of 703.97 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
PubChem CID58480937
Molecular FormulaC47H47N2O2S+
Molecular Weight703.97 g/mol
Exact Mass703.34
IUPAC Name(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C47H47N2O2S/c1-7-48-39-28-24-32-16-12-14-20-37(32)43(39)46(3,4)41(48)30-26-34-22-23-35(45(34)52(50,51)36-18-10-9-11-19-36)27-31-42-47(5,6)44-38-21-15-13-17-33(38)25-29-40(44)49(42)8-2/h9-21,24-31H,7-8,22-23H2,1-6H3/q+1
InChIKeyXEPFPCREQRQXAY-UHFFFAOYSA-N
XLogP11.10
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.97
LogP ≤ 511.10
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-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole with MolForge

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Related Compounds

N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
(2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate
CID 87403437
5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 90737758
(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,1-dimethyl-3-pentyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-7-sulfonic acid
CID 153280727
2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol
CID 58480952
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
CID 59657129
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 140641278
1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate
CID 140641281
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
bis(2-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol);benzyl(trimethyl)azanium;bis(1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate);bromide
CID 162066285

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?
The IUPAC name of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole (CID 58480937) is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?
The canonical SMILES for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?
The InChIKey is XEPFPCREQRQXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N2O2S/c1-7-48-39-28-24-32-16-12-14-20-37(32)43(39)46(3,4)41(48)30-26-34-22-23-35(45(34)52(50,51)36-18-10-9-11-19-36)27-31-42-47(5,6)44-38-21-15-13-17-33(38)25-29-40(44)49(42)8-2/h9-21,24-31H,7-8,22-23H2,1-6H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?
(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole has a molecular weight of 703.97 g/mol, XLogP of 11.10, 7 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-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 58480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).