7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate

C35H26Cl2O11 — CID 44889744

IUPAC7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2ccccc2c1-c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H26O3.2ClHO4/c1-36-27-17-19-28-25(20-27)16-18-30-34(29-14-8-9-15-31(29)38-35(28)30)26-21-32(23-10-4-2-5-11-23)37-33(22-26)24-12-6-3-7-13-24;2*2-1(3,4)5/h2-15,17,19-22H,16,18H2,1H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyLLKOQRQNGJVNIN-UHFFFAOYSA-L
MW693.49 g/mol
LogP-0.15
Rot. Bonds4

About 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate

7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate (PubChem CID 44889744) has the molecular formula C35H26Cl2O11 and a molecular weight of 693.49 g/mol. Its IUPAC name is 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate.

Molecular Properties

Compound Name7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
PubChem CID44889744
Molecular FormulaC35H26Cl2O11
Molecular Weight693.49 g/mol
Exact Mass692.09
IUPAC Name7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
SMILESCOc1ccc2c(c1)CCc1c-2[o+]c2ccccc2c1-c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H26O3.2ClHO4/c1-36-27-17-19-28-25(20-27)16-18-30-34(29-14-8-9-15-31(29)38-35(28)30)26-21-32(23-10-4-2-5-11-23)37-33(22-26)24-12-6-3-7-13-24;2*2-1(3,4)5/h2-15,17,19-22H,16,18H2,1H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyLLKOQRQNGJVNIN-UHFFFAOYSA-L
XLogP-0.15
TPSA216.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.49
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
CID 43833401
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 27017806
3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
CID 10508037
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427
2,4-bis(4-methoxyphenyl)-6-methylpyrylium perchlorate
CID 12779622
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
CID 12872716
6-methyl-4-(4-methylphenyl)-2,3-diphenylchromenylium perchlorate
CID 134911741
[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate
CID 13402286
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate?
The IUPAC name of 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate (CID 44889744) is 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate.
What is the SMILES notation for 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate?
The canonical SMILES for 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate is COc1ccc2c(c1)CCc1c-2[o+]c2ccccc2c1-c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate?
The InChIKey is LLKOQRQNGJVNIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H26O3.2ClHO4/c1-36-27-17-19-28-25(20-27)16-18-30-34(29-14-8-9-15-31(29)38-35(28)30)26-21-32(23-10-4-2-5-11-23)37-33(22-26)24-12-6-3-7-13-24;2*2-1(3,4)5/h2-15,17,19-22H,16,18H2,1H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate?
7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate has a molecular weight of 693.49 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate is sourced from PubChem (CID 44889744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).