2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene

C43H27S6- — CID 102462680

IUPAC2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene
SMILESc1ccc(C(c2ccccc2)=c2ccc(=C(C3=C([C-](c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1
InChIInChI=1S/C43H27S6/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)35-21-22-36(49-35)40(34-20-11-27-48-34)43-41(38(30-16-7-23-44-30)31-17-8-24-45-31)42(43)39(32-18-9-25-46-32)33-19-10-26-47-33/h1-27H/q-1
InChIKeyKJCYDPKPUWWJCB-UHFFFAOYSA-N
MW736.09 g/mol
LogP11.99
Rot. Bonds9

About 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene

2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene (PubChem CID 102462680) has the molecular formula C43H27S6- and a molecular weight of 736.09 g/mol. Its IUPAC name is 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene.

Molecular Properties

Compound Name2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene
PubChem CID102462680
Molecular FormulaC43H27S6-
Molecular Weight736.09 g/mol
Exact Mass735.04
IUPAC Name2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene
SMILESc1ccc(C(c2ccccc2)=c2ccc(=C(C3=C([C-](c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1
InChIInChI=1S/C43H27S6/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)35-21-22-36(49-35)40(34-20-11-27-48-34)43-41(38(30-16-7-23-44-30)31-17-8-24-45-31)42(43)39(32-18-9-25-46-32)33-19-10-26-47-33/h1-27H/q-1
InChIKeyKJCYDPKPUWWJCB-UHFFFAOYSA-N
XLogP11.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.09
LogP ≤ 511.99
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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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene?
The IUPAC name of 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene (CID 102462680) is 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene.
What is the SMILES notation for 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene?
The canonical SMILES for 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene is c1ccc(C(c2ccccc2)=c2ccc(=C(C3=C([C-](c4cccs4)c4cccs4)C3=C(c3cccs3)c3cccs3)c3cccs3)s2)cc1.
What is the InChIKey of 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene?
The InChIKey is KJCYDPKPUWWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27S6/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)35-21-22-36(49-35)40(34-20-11-27-48-34)43-41(38(30-16-7-23-44-30)31-17-8-24-45-31)42(43)39(32-18-9-25-46-32)33-19-10-26-47-33/h1-27H/q-1.
What are the key properties of 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene?
2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene has a molecular weight of 736.09 g/mol, XLogP of 11.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-5-[[2-(dithiophen-2-ylmethyl)-3-(dithiophen-2-ylmethylidene)cyclopropen-1-yl]-thiophen-2-ylmethylidene]thiophene is sourced from PubChem (CID 102462680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).