iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate

C28H26BF4IOPS- — CID 134917605

IUPACiodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate
SMILESCO/C(=C(\SC)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C28H26IOPS.BF4/c1-30-27(23-15-7-3-8-16-23)28(32-2)31(29,24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,1-2H3;/q;-1/b28-27-;
InChIKeyCUTWAECTNJCCIZ-LXCLTORNSA-N
MW655.26 g/mol
LogP8.50
Rot. Bonds7

About iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate

iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate (PubChem CID 134917605) has the molecular formula C28H26BF4IOPS- and a molecular weight of 655.26 g/mol. Its IUPAC name is iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate.

Molecular Properties

Compound Nameiodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate
PubChem CID134917605
Molecular FormulaC28H26BF4IOPS-
Molecular Weight655.26 g/mol
Exact Mass655.05
IUPAC Nameiodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate
SMILESCO/C(=C(\SC)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C28H26IOPS.BF4/c1-30-27(23-15-7-3-8-16-23)28(32-2)31(29,24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,1-2H3;/q;-1/b28-27-;
InChIKeyCUTWAECTNJCCIZ-LXCLTORNSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.26
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dimethoxy-2-phenylethenyl)phenol
CID 91321560
methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate
CID 134976900
(Z)-2-iodo-3-methoxy-1,3-diphenylprop-2-en-1-one
CID 102130770
1-tert-butyl-2-[(E)-1-methoxy-2-phenylprop-1-enyl]benzene
CID 11033268
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
[2-methyl-1-(2-methyl-1-phenylprop-1-enoxy)prop-1-enyl]benzene
CID 57127661
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005
3-methoxy-2,3-diphenylprop-2-enal
CID 76537180
benzoic acid tritetrafluoroborate
CID 173117311
1,2,2-triphenylethenoxyboronic acid
CID 67742343
[methoxy(phenyl)methylidene]manganese
CID 134898444

Frequently Asked Questions

What is the IUPAC name of iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate?
The IUPAC name of iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate (CID 134917605) is iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate.
What is the SMILES notation for iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate?
The canonical SMILES for iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate is CO/C(=C(\SC)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate?
The InChIKey is CUTWAECTNJCCIZ-LXCLTORNSA-N. The full InChI is InChI=1S/C28H26IOPS.BF4/c1-30-27(23-15-7-3-8-16-23)28(32-2)31(29,24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,1-2H3;/q;-1/b28-27-;.
What are the key properties of iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate?
iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate has a molecular weight of 655.26 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate is sourced from PubChem (CID 134917605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).