1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide

C54H29F12OPS4 — CID 102315352

IUPAC1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide
SMILESO=P1(c2ccccc2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C1c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C54H29F12OPS4/c55-51(56,57)34-14-6-30(7-15-34)39-22-26-43(69-39)47-48(44-27-23-40(70-44)31-8-16-35(17-9-31)52(58,59)60)50(46-29-25-42(72-46)33-12-20-37(21-13-33)54(64,65)66)68(67,38-4-2-1-3-5-38)49(47)45-28-24-41(71-45)32-10-18-36(19-11-32)53(61,62)63/h1-29H
InChIKeyKMXDYSXDRFNQEM-UHFFFAOYSA-N
MW1081.04 g/mol
LogP19.81
Rot. Bonds9

About 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide

1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide (PubChem CID 102315352) has the molecular formula C54H29F12OPS4 and a molecular weight of 1081.04 g/mol. Its IUPAC name is 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide
PubChem CID102315352
Molecular FormulaC54H29F12OPS4
Molecular Weight1081.04 g/mol
Exact Mass1080.06
IUPAC Name1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide
SMILESO=P1(c2ccccc2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C1c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C54H29F12OPS4/c55-51(56,57)34-14-6-30(7-15-34)39-22-26-43(69-39)47-48(44-27-23-40(70-44)31-8-16-35(17-9-31)52(58,59)60)50(46-29-25-42(72-46)33-12-20-37(21-13-33)54(64,65)66)68(67,38-4-2-1-3-5-38)49(47)45-28-24-41(71-45)32-10-18-36(19-11-32)53(61,62)63/h1-29H
InChIKeyKMXDYSXDRFNQEM-UHFFFAOYSA-N
XLogP19.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.04
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 101437034
2-tert-butyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 59066519
2-(4-methoxyphenyl)-5-[4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]thiophene
CID 46181810
(2Z)-1-phenyl-2-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]-4-[4-(trifluoromethyl)phenyl]-1λ5-phosphete 1-oxide
CID 177405135
2-phenyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophene
CID 151107275
5,7-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thieno[3,4-b]pyrazine
CID 101437035
5,8-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]quinoxaline
CID 101376433
5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11242212
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
CID 90938710
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
(2R)-2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 95353184

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide?
The IUPAC name of 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide (CID 102315352) is 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide is O=P1(c2ccccc2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C1c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide?
The InChIKey is KMXDYSXDRFNQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29F12OPS4/c55-51(56,57)34-14-6-30(7-15-34)39-22-26-43(69-39)47-48(44-27-23-40(70-44)31-8-16-35(17-9-31)52(58,59)60)50(46-29-25-42(72-46)33-12-20-37(21-13-33)54(64,65)66)68(67,38-4-2-1-3-5-38)49(47)45-28-24-41(71-45)32-10-18-36(19-11-32)53(61,62)63/h1-29H.
What are the key properties of 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide?
1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide has a molecular weight of 1081.04 g/mol, XLogP of 19.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,3,4,5-tetrakis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1λ5-phosphole 1-oxide is sourced from PubChem (CID 102315352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).