(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

C54H61N2S+ — CID 177419975

IUPAC(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
SMILESCCCCCCCCn1/c(=C/C=C2/CCC(/C=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)=C2Sc2ccc(C)cc2)c2cccc3cccc1c32
InChIInChI=1S/C54H61N2S/c1-4-6-8-10-12-14-38-55-48(46-24-16-20-41-22-18-26-50(55)52(41)46)36-32-43-30-31-44(54(43)57-45-34-28-40(3)29-35-45)33-37-49-47-25-17-21-42-23-19-27-51(53(42)47)56(49)39-15-13-11-9-7-5-2/h16-29,32-37H,4-15,30-31,38-39H2,1-3H3/q+1
InChIKeyGUHKOLCIRMDNFR-UHFFFAOYSA-N
MW770.16 g/mol
LogP14.95
Rot. Bonds19

About (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

(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 (PubChem CID 177419975) has the molecular formula C54H61N2S+ and a molecular weight of 770.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177419975
Molecular FormulaC54H61N2S+
Molecular Weight770.16 g/mol
Exact Mass769.45
IUPAC Name(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
SMILESCCCCCCCCn1/c(=C/C=C2/CCC(/C=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)=C2Sc2ccc(C)cc2)c2cccc3cccc1c32
InChIInChI=1S/C54H61N2S/c1-4-6-8-10-12-14-38-55-48(46-24-16-20-41-22-18-26-50(55)52(41)46)36-32-43-30-31-44(54(43)57-45-34-28-40(3)29-35-45)33-37-49-47-25-17-21-42-23-19-27-51(53(42)47)56(49)39-15-13-11-9-7-5-2/h16-29,32-37H,4-15,30-31,38-39H2,1-3H3/q+1
InChIKeyGUHKOLCIRMDNFR-UHFFFAOYSA-N
XLogP14.95
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.16
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 171129626
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole tetrafluoroborate
CID 171129627
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 137150239
(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
CID 66523675
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
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
(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
CID 70692532
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
(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
(2Z)-1-butyl-2-[(2Z,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]benzo[cd]indole;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-chlorobenzo[cd]indole;(2E)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,1,3-trimethylbenzo[e]indole;(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
CID 167636300

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCn1/c(=C/C=C2/CCC(/C=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)=C2Sc2ccc(C)cc2)c2cccc3cccc1c32.
What is the InChIKey of (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?
The InChIKey is GUHKOLCIRMDNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N2S/c1-4-6-8-10-12-14-38-55-48(46-24-16-20-41-22-18-26-50(55)52(41)46)36-32-43-30-31-44(54(43)57-45-34-28-40(3)29-35-45)33-37-49-47-25-17-21-42-23-19-27-51(53(42)47)56(49)39-15-13-11-9-7-5-2/h16-29,32-37H,4-15,30-31,38-39H2,1-3H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 770.16 g/mol, XLogP of 14.95, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).