10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate

C30H26F12O2P2S2 — CID 16754901

IUPAC10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
SMILESC=CCCC(C[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H26O2S2.2F6P/c1-2-3-12-22(34-29-19-10-6-15-25(29)32-26-16-7-11-20-30(26)34)21-33-27-17-8-4-13-23(27)31-24-14-5-9-18-28(24)33;2*1-7(2,3,4,5)6/h2,4-11,13-20,22H,1,3,12,21H2;;/q+2;2*-1
InChIKeyIFDYTGAPNJTONR-UHFFFAOYSA-N
MW772.59 g/mol
LogP14.77
Rot. Bonds6

About 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate

10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate (PubChem CID 16754901) has the molecular formula C30H26F12O2P2S2 and a molecular weight of 772.59 g/mol. Its IUPAC name is 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate.

Molecular Properties

Compound Name10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
PubChem CID16754901
Molecular FormulaC30H26F12O2P2S2
Molecular Weight772.59 g/mol
Exact Mass772.07
IUPAC Name10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
SMILESC=CCCC(C[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H26O2S2.2F6P/c1-2-3-12-22(34-29-19-10-6-15-25(29)32-26-16-7-11-20-30(26)34)21-33-27-17-8-4-13-23(27)31-24-14-5-9-18-28(24)33;2*1-7(2,3,4,5)6/h2,4-11,13-20,22H,1,3,12,21H2;;/q+2;2*-1
InChIKeyIFDYTGAPNJTONR-UHFFFAOYSA-N
XLogP14.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.59
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753633
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
CID 16754899
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
CID 16753634
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
[(1S)-1-fluoropent-4-enyl]benzene
CID 69121356
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
(2S)-1-phenylhex-5-en-2-ol
CID 102339258
(1R)-1-(2-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209860
10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
CID 16755093
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
CID 171207870
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723

Frequently Asked Questions

What is the IUPAC name of 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate?
The IUPAC name of 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate (CID 16754901) is 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate.
What is the SMILES notation for 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate?
The canonical SMILES for 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate is C=CCCC(C[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate?
The InChIKey is IFDYTGAPNJTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O2S2.2F6P/c1-2-3-12-22(34-29-19-10-6-15-25(29)32-26-16-7-11-20-30(26)34)21-33-27-17-8-4-13-23(27)31-24-14-5-9-18-28(24)33;2*1-7(2,3,4,5)6/h2,4-11,13-20,22H,1,3,12,21H2;;/q+2;2*-1.
What are the key properties of 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate?
10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate has a molecular weight of 772.59 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate is sourced from PubChem (CID 16754901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).