2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole

C43H54ClN2+ — CID 123681016

IUPAC2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole
SMILESCC=c1ccc2c(c1=CC)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](CCC)c4ccc(=CC)c(=CC)c4C3(C)C)=C1Cl)N2CCC
InChIInChI=1S/C43H54ClN2/c1-11-27-45-35-23-19-29(13-3)33(15-5)39(35)42(7,8)37(45)25-21-31-17-18-32(41(31)44)22-26-38-43(9,10)40-34(16-6)30(14-4)20-24-36(40)46(38)28-12-2/h13-16,19-26H,11-12,17-18,27-28H2,1-10H3/q+1
InChIKeyHPLUYUJKJOJJLR-UHFFFAOYSA-N
MW634.37 g/mol
LogP8.54
Rot. Bonds7

About 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole

2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole (PubChem CID 123681016) has the molecular formula C43H54ClN2+ and a molecular weight of 634.37 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole
PubChem CID123681016
Molecular FormulaC43H54ClN2+
Molecular Weight634.37 g/mol
Exact Mass633.40
IUPAC Name2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole
SMILESCC=c1ccc2c(c1=CC)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](CCC)c4ccc(=CC)c(=CC)c4C3(C)C)=C1Cl)N2CCC
InChIInChI=1S/C43H54ClN2/c1-11-27-45-35-23-19-29(13-3)33(15-5)39(35)42(7,8)37(45)25-21-31-17-18-32(41(31)44)22-26-38-43(9,10)40-34(16-6)30(14-4)20-24-36(40)46(38)28-12-2/h13-16,19-26H,11-12,17-18,27-28H2,1-10H3/q+1
InChIKeyHPLUYUJKJOJJLR-UHFFFAOYSA-N
XLogP8.54
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.37
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole with MolForge

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Related Compounds

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CID 136635284
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CID 143492897
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CID 156792963
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CID 156792964

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole?
The IUPAC name of 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole (CID 123681016) is 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole?
The canonical SMILES for 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole is CC=c1ccc2c(c1=CC)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](CCC)c4ccc(=CC)c(=CC)c4C3(C)C)=C1Cl)N2CCC.
What is the InChIKey of 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole?
The InChIKey is HPLUYUJKJOJJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClN2/c1-11-27-45-35-23-19-29(13-3)33(15-5)39(35)42(7,8)37(45)25-21-31-17-18-32(41(31)44)22-26-38-43(9,10)40-34(16-6)30(14-4)20-24-36(40)46(38)28-12-2/h13-16,19-26H,11-12,17-18,27-28H2,1-10H3/q+1.
What are the key properties of 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole?
2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole has a molecular weight of 634.37 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-[4,5-di(ethylidene)-3,3-dimethyl-1-propylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-4,5-di(ethylidene)-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 123681016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).