2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene

C44H36P2S6 — CID 102463372

IUPAC2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene
SMILES[S-][P+]1(c2ccccc2)C(c2cccs2)=C2CCCCC2=C1c1ccc(-c2ccc(C3=C4CCCCC4=C(c4cccs4)[P+]3([S-])c3ccccc3)s2)s1
InChIInChI=1S/C44H36P2S6/c47-45(29-13-3-1-4-14-29)41(37-21-11-27-49-37)31-17-7-9-19-33(31)43(45)39-25-23-35(51-39)36-24-26-40(52-36)44-34-20-10-8-18-32(34)42(38-22-12-28-50-38)46(44,48)30-15-5-2-6-16-30/h1-6,11-16,21-28H,7-10,17-20H2
InChIKeyIQRFSIHFZMMYAH-UHFFFAOYSA-N
MW819.12 g/mol
LogP14.63
Rot. Bonds7

About 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene

2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene (PubChem CID 102463372) has the molecular formula C44H36P2S6 and a molecular weight of 819.12 g/mol. Its IUPAC name is 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene
PubChem CID102463372
Molecular FormulaC44H36P2S6
Molecular Weight819.12 g/mol
Exact Mass818.06
IUPAC Name2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene
SMILES[S-][P+]1(c2ccccc2)C(c2cccs2)=C2CCCCC2=C1c1ccc(-c2ccc(C3=C4CCCCC4=C(c4cccs4)[P+]3([S-])c3ccccc3)s2)s1
InChIInChI=1S/C44H36P2S6/c47-45(29-13-3-1-4-14-29)41(37-21-11-27-49-37)31-17-7-9-19-33(31)43(45)39-25-23-35(51-39)36-24-26-40(52-36)44-34-20-10-8-18-32(34)42(38-22-12-28-50-38)46(44,48)30-15-5-2-6-16-30/h1-6,11-16,21-28H,7-10,17-20H2
InChIKeyIQRFSIHFZMMYAH-UHFFFAOYSA-N
XLogP14.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.12
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene (CID 102463372) is 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene is [S-][P+]1(c2ccccc2)C(c2cccs2)=C2CCCCC2=C1c1ccc(-c2ccc(C3=C4CCCCC4=C(c4cccs4)[P+]3([S-])c3ccccc3)s2)s1.
What is the InChIKey of 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene?
The InChIKey is IQRFSIHFZMMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36P2S6/c47-45(29-13-3-1-4-14-29)41(37-21-11-27-49-37)31-17-7-9-19-33(31)43(45)39-25-23-35(51-39)36-24-26-40(52-36)44-34-20-10-8-18-32(34)42(38-22-12-28-50-38)46(44,48)30-15-5-2-6-16-30/h1-6,11-16,21-28H,7-10,17-20H2.
What are the key properties of 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene?
2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene has a molecular weight of 819.12 g/mol, XLogP of 14.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)-5-[5-(2-phenyl-2-sulfido-3-thiophen-2-yl-4,5,6,7-tetrahydroisophosphindol-2-ium-1-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 102463372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).