3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

C38H38O6P2S7 — CID 59155879

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)sc(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C38H38O6P2S7/c1-7-41-45(39,42-8-2)35-36(46(40,43-9-3)44-10-4)38(34-22-20-32(52-34)30-18-16-28(50-30)26-14-12-24(6)48-26)53-37(35)33-21-19-31(51-33)29-17-15-27(49-29)25-13-11-23(5)47-25/h11-22H,7-10H2,1-6H3
InChIKeyYPIPBAKYRHXLCW-UHFFFAOYSA-N
MW877.13 g/mol
LogP14.52
Rot. Bonds16

About 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 59155879) has the molecular formula C38H38O6P2S7 and a molecular weight of 877.13 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
PubChem CID59155879
Molecular FormulaC38H38O6P2S7
Molecular Weight877.13 g/mol
Exact Mass876.02
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)sc(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C38H38O6P2S7/c1-7-41-45(39,42-8-2)35-36(46(40,43-9-3)44-10-4)38(34-22-20-32(52-34)30-18-16-28(50-30)26-14-12-24(6)48-26)53-37(35)33-21-19-31(51-33)29-17-15-27(49-29)25-13-11-23(5)47-25/h11-22H,7-10H2,1-6H3
InChIKeyYPIPBAKYRHXLCW-UHFFFAOYSA-N
XLogP14.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (CID 59155879) is 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is CCOP(=O)(OCC)c1c(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)sc(-c2ccc(-c3ccc(-c4ccc(C)s4)s3)s2)c1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The InChIKey is YPIPBAKYRHXLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O6P2S7/c1-7-41-45(39,42-8-2)35-36(46(40,43-9-3)44-10-4)38(34-22-20-32(52-34)30-18-16-28(50-30)26-14-12-24(6)48-26)53-37(35)33-21-19-31(51-33)29-17-15-27(49-29)25-13-11-23(5)47-25/h11-22H,7-10H2,1-6H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 877.13 g/mol, XLogP of 14.52, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 59155879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).