[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

C30H22F3INO3PS — CID 162404872

IUPAC[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccc(I)cc2)c1)C(F)(F)F
InChIInChI=1S/C30H22F3INO3PS/c31-30(32,33)40(36,37)38-39(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35-29(22-28)23-16-18-24(34)19-17-23/h1-22H
InChIKeyAFYWFFSWLBFOCB-UHFFFAOYSA-N
MW691.45 g/mol
LogP6.29
Rot. Bonds7

About [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 162404872) has the molecular formula C30H22F3INO3PS and a molecular weight of 691.45 g/mol. Its IUPAC name is [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID162404872
Molecular FormulaC30H22F3INO3PS
Molecular Weight691.45 g/mol
Exact Mass691.01
IUPAC Name[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccc(I)cc2)c1)C(F)(F)F
InChIInChI=1S/C30H22F3INO3PS/c31-30(32,33)40(36,37)38-39(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35-29(22-28)23-16-18-24(34)19-17-23/h1-22H
InChIKeyAFYWFFSWLBFOCB-UHFFFAOYSA-N
XLogP6.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991
Chloro(p-cymene)[2-[(di-tert-butylphosphino)methyl]pyridine]ruthenium(II) Triflate
CID 162420743
1-(4-Benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate
CID 13442428
2-Phenyl-3,4-dihydroquinolizin-5-ium;trifluoromethanesulfonate
CID 44131253
1-But-3-enyl-2-(1-phenylethenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131264
2-Ethenyl-1-(3-phenylbut-3-enyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131366
1-Phenyl-3,4-dihydroquinolizin-5-ium;trifluoromethanesulfonate
CID 44131374
1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
CID 134846634
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
CID 134955581
1-Ethenyl-2-(2-ethenylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 135077643
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969

Frequently Asked Questions

What is the IUPAC name of [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (CID 162404872) is [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is O=S(=O)(OP(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccnc(-c2ccc(I)cc2)c1)C(F)(F)F.
What is the InChIKey of [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is AFYWFFSWLBFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3INO3PS/c31-30(32,33)40(36,37)38-39(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35-29(22-28)23-16-18-24(34)19-17-23/h1-22H.
What are the key properties of [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
[[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 691.45 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-iodophenyl)-4-pyridinyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162404872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).