2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole

C40H20S10+4 — CID 102360532

IUPAC2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(c3sc4ccccc4[s+]3)=C(c3sc4ccccc4[s+]3)C(c3sc4ccccc4[s+]3)=C1c1sc3ccccc3[s+]1)S2
InChIInChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H/q+4
InChIKeyOONOSWAISVLKKC-UHFFFAOYSA-N
MW821.27 g/mol
LogP16.56
Rot. Bonds4

About 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole

2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole (PubChem CID 102360532) has the molecular formula C40H20S10+4 and a molecular weight of 821.27 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole
PubChem CID102360532
Molecular FormulaC40H20S10+4
Molecular Weight821.27 g/mol
Exact Mass819.88
IUPAC Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(c3sc4ccccc4[s+]3)=C(c3sc4ccccc4[s+]3)C(c3sc4ccccc4[s+]3)=C1c1sc3ccccc3[s+]1)S2
InChIInChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H/q+4
InChIKeyOONOSWAISVLKKC-UHFFFAOYSA-N
XLogP16.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.27
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole?
The IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole (CID 102360532) is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole is c1ccc2c(c1)SC(=C1C(c3sc4ccccc4[s+]3)=C(c3sc4ccccc4[s+]3)C(c3sc4ccccc4[s+]3)=C1c1sc3ccccc3[s+]1)S2.
What is the InChIKey of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole?
The InChIKey is OONOSWAISVLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H/q+4.
What are the key properties of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole?
2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole has a molecular weight of 821.27 g/mol, XLogP of 16.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole is sourced from PubChem (CID 102360532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).