2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene

C43H25Cl2S6+ — CID 102462682

IUPAC2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene
SMILESClc1ccc([C+](c2ccc(Cl)cc2)c2ccc(C(=C3C(=C(c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1
InChIInChI=1S/C43H25Cl2S6/c44-28-15-11-26(12-16-28)37(27-13-17-29(45)18-14-27)35-19-20-36(51-35)40(34-10-5-25-50-34)43-41(38(30-6-1-21-46-30)31-7-2-22-47-31)42(43)39(32-8-3-23-48-32)33-9-4-24-49-33/h1-25H/q+1
InChIKeyADJSMEXJNDCGFK-UHFFFAOYSA-N
MW804.98 g/mol
LogP15.20
Rot. Bonds9

About 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene

2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene (PubChem CID 102462682) has the molecular formula C43H25Cl2S6+ and a molecular weight of 804.98 g/mol. Its IUPAC name is 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene.

Molecular Properties

Compound Name2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene
PubChem CID102462682
Molecular FormulaC43H25Cl2S6+
Molecular Weight804.98 g/mol
Exact Mass802.97
IUPAC Name2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene
SMILESClc1ccc([C+](c2ccc(Cl)cc2)c2ccc(C(=C3C(=C(c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1
InChIInChI=1S/C43H25Cl2S6/c44-28-15-11-26(12-16-28)37(27-13-17-29(45)18-14-27)35-19-20-36(51-35)40(34-10-5-25-50-34)43-41(38(30-6-1-21-46-30)31-7-2-22-47-31)42(43)39(32-8-3-23-48-32)33-9-4-24-49-33/h1-25H/q+1
InChIKeyADJSMEXJNDCGFK-UHFFFAOYSA-N
XLogP15.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopenta-2,4-dien-1-ylidene(thiophen-2-yl)methyl]thiophene
CID 11139311
(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
CID 129383182
4-[(2-chlorothiophen-3-yl)-thiophen-2-ylmethylidene]-1-methylpyridine
CID 20575157
2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
CID 91119236
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
CID 141329084
4-chloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 13105423
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
CID 174850224
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94290696
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
1-(4-chlorophenyl)-2-(2,2,3,3-tetrafluoropropyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175454
N'-[2-(4-chlorophenyl)acetyl]thiophene-2-carbohydrazide
CID 809192

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene?
The IUPAC name of 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene (CID 102462682) is 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene.
What is the SMILES notation for 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene?
The canonical SMILES for 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene is Clc1ccc([C+](c2ccc(Cl)cc2)c2ccc(C(=C3C(=C(c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1.
What is the InChIKey of 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene?
The InChIKey is ADJSMEXJNDCGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25Cl2S6/c44-28-15-11-26(12-16-28)37(27-13-17-29(45)18-14-27)35-19-20-36(51-35)40(34-10-5-25-50-34)43-41(38(30-6-1-21-46-30)31-7-2-22-47-31)42(43)39(32-8-3-23-48-32)33-9-4-24-49-33/h1-25H/q+1.
What are the key properties of 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene?
2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene has a molecular weight of 804.98 g/mol, XLogP of 15.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene is sourced from PubChem (CID 102462682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).