2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene

C28Cl20S — CID 134617394

IUPAC2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene
SMILESClc1c(Cl)c(Cl)c(-c2sc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C28Cl20S/c29-7-3(8(30)16(38)23(45)15(7)37)1-2(4-9(31)17(39)24(46)18(40)10(4)32)28(6-13(35)21(43)26(48)22(44)14(6)36)49-27(1)5-11(33)19(41)25(47)20(42)12(5)34
InChIKeyQBNKLDUOQQJIRJ-UHFFFAOYSA-N
MW1077.43 g/mol
LogP21.48
Rot. Bonds4

About 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene

2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene (PubChem CID 134617394) has the molecular formula C28Cl20S and a molecular weight of 1077.43 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene.

Molecular Properties

Compound Name2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene
PubChem CID134617394
Molecular FormulaC28Cl20S
Molecular Weight1077.43 g/mol
Exact Mass1067.35
IUPAC Name2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene
SMILESClc1c(Cl)c(Cl)c(-c2sc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C28Cl20S/c29-7-3(8(30)16(38)23(45)15(7)37)1-2(4-9(31)17(39)24(46)18(40)10(4)32)28(6-13(35)21(43)26(48)22(44)14(6)36)49-27(1)5-11(33)19(41)25(47)20(42)12(5)34
InChIKeyQBNKLDUOQQJIRJ-UHFFFAOYSA-N
XLogP21.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.43
LogP ≤ 521.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene?
The IUPAC name of 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene (CID 134617394) is 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene.
What is the SMILES notation for 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene?
The canonical SMILES for 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene is Clc1c(Cl)c(Cl)c(-c2sc(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene?
The InChIKey is QBNKLDUOQQJIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28Cl20S/c29-7-3(8(30)16(38)23(45)15(7)37)1-2(4-9(31)17(39)24(46)18(40)10(4)32)28(6-13(35)21(43)26(48)22(44)14(6)36)49-27(1)5-11(33)19(41)25(47)20(42)12(5)34.
What are the key properties of 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene?
2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene has a molecular weight of 1077.43 g/mol, XLogP of 21.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(2,3,4,5,6-pentachlorophenyl)thiophene is sourced from PubChem (CID 134617394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).