1,3-diphenylisochromenylium perchlorate

C21H15ClO5 — CID 12710912

IUPAC1,3-diphenylisochromenylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3ccccc3c(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C21H15O.ClHO4/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)21(22-20)17-11-5-2-6-12-17;2-1(3,4)5/h1-15H;(H,2,3,4,5)/q+1;/p-1
InChIKeyRZXPDABEXLMYHN-UHFFFAOYSA-M
MW382.80 g/mol
LogP1.29
Rot. Bonds2

About 1,3-diphenylisochromenylium perchlorate

1,3-diphenylisochromenylium perchlorate (PubChem CID 12710912) has the molecular formula C21H15ClO5 and a molecular weight of 382.80 g/mol. Its IUPAC name is 1,3-diphenylisochromenylium perchlorate.

Molecular Properties

Compound Name1,3-diphenylisochromenylium perchlorate
PubChem CID12710912
Molecular FormulaC21H15ClO5
Molecular Weight382.80 g/mol
Exact Mass382.06
IUPAC Name1,3-diphenylisochromenylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3ccccc3c(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C21H15O.ClHO4/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)21(22-20)17-11-5-2-6-12-17;2-1(3,4)5/h1-15H;(H,2,3,4,5)/q+1;/p-1
InChIKeyRZXPDABEXLMYHN-UHFFFAOYSA-M
XLogP1.29
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-triphenylpyrylium-3-carbaldehyde perchlorate
CID 14343704
3-methyl-2,6-diphenylpyrylium perchlorate
CID 14568808
xanthylium perchlorate
CID 12535320
2,4-diphenylbenzo[g]chromen-1-ium
CID 134912167
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
4,6-diphenyl-2-(4-phenylphenyl)chromenylium
CID 90472342
6-phenylbenzo[c]chromen-5-ium
CID 12735781
1-(2-phenylphenyl)anthracene
CID 21435778
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
dilithium;1-(2-oxido-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-olate
CID 52936759
2-chloro-1,3-diphenylnaphthalene
CID 12697982

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylisochromenylium perchlorate?
The IUPAC name of 1,3-diphenylisochromenylium perchlorate (CID 12710912) is 1,3-diphenylisochromenylium perchlorate.
What is the SMILES notation for 1,3-diphenylisochromenylium perchlorate?
The canonical SMILES for 1,3-diphenylisochromenylium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3ccccc3c(-c3ccccc3)[o+]2)cc1.
What is the InChIKey of 1,3-diphenylisochromenylium perchlorate?
The InChIKey is RZXPDABEXLMYHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15O.ClHO4/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)21(22-20)17-11-5-2-6-12-17;2-1(3,4)5/h1-15H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-diphenylisochromenylium perchlorate?
1,3-diphenylisochromenylium perchlorate has a molecular weight of 382.80 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylisochromenylium perchlorate is sourced from PubChem (CID 12710912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).