10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium

C34H34O2S2+2 — CID 11343049

IUPAC10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
SMILESCCCC/C(=C(/CCCC)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H34O2S2/c1-3-5-19-33(37-29-21-11-7-15-25(29)35-26-16-8-12-22-30(26)37)34(20-6-4-2)38-31-23-13-9-17-27(31)36-28-18-10-14-24-32(28)38/h7-18,21-24H,3-6,19-20H2,1-2H3/q+2/b34-33+
InChIKeyHBUIXRNRXSXTSM-JEIPZWNWSA-N
MW538.78 g/mol
LogP10.26
Rot. Bonds8

About 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium

10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium (PubChem CID 11343049) has the molecular formula C34H34O2S2+2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium.

Molecular Properties

Compound Name10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
PubChem CID11343049
Molecular FormulaC34H34O2S2+2
Molecular Weight538.78 g/mol
Exact Mass538.20
IUPAC Name10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
SMILESCCCC/C(=C(/CCCC)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C34H34O2S2/c1-3-5-19-33(37-29-21-11-7-15-25(29)35-26-16-8-12-22-30(26)37)34(20-6-4-2)38-31-23-13-9-17-27(31)36-28-18-10-14-24-32(28)38/h7-18,21-24H,3-6,19-20H2,1-2H3/q+2/b34-33+
InChIKeyHBUIXRNRXSXTSM-JEIPZWNWSA-N
XLogP10.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
CID 16755093
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
10-hept-1-ynylphenoxathiin-10-ium
CID 11559992
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
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
CID 16754899
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753633
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
1-(4-phenoxazin-10-ylphenyl)pentan-1-one
CID 140927761
N-hydroxy-N-phenylpentanamide
CID 13199036

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium?
The IUPAC name of 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium (CID 11343049) is 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium.
What is the SMILES notation for 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium?
The canonical SMILES for 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium is CCCC/C(=C(/CCCC)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium?
The InChIKey is HBUIXRNRXSXTSM-JEIPZWNWSA-N. The full InChI is InChI=1S/C34H34O2S2/c1-3-5-19-33(37-29-21-11-7-15-25(29)35-26-16-8-12-22-30(26)37)34(20-6-4-2)38-31-23-13-9-17-27(31)36-28-18-10-14-24-32(28)38/h7-18,21-24H,3-6,19-20H2,1-2H3/q+2/b34-33+.
What are the key properties of 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium?
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium has a molecular weight of 538.78 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium is sourced from PubChem (CID 11343049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).