4-methyl-2-phenylselenochromen-1-ium perchlorate

C16H13ClO4Se — CID 45048079

IUPAC4-methyl-2-phenylselenochromen-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)[se+]c2ccccc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H13Se.ClHO4/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUHHWZPBGLHDQJK-UHFFFAOYSA-M
MW383.69 g/mol
LogP-0.60
Rot. Bonds1

About 4-methyl-2-phenylselenochromen-1-ium perchlorate

4-methyl-2-phenylselenochromen-1-ium perchlorate (PubChem CID 45048079) has the molecular formula C16H13ClO4Se and a molecular weight of 383.69 g/mol. Its IUPAC name is 4-methyl-2-phenylselenochromen-1-ium perchlorate.

Molecular Properties

Compound Name4-methyl-2-phenylselenochromen-1-ium perchlorate
PubChem CID45048079
Molecular FormulaC16H13ClO4Se
Molecular Weight383.69 g/mol
Exact Mass383.97
IUPAC Name4-methyl-2-phenylselenochromen-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)[se+]c2ccccc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H13Se.ClHO4/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUHHWZPBGLHDQJK-UHFFFAOYSA-M
XLogP-0.60
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diphenylselenopyran-1-ium perchlorate
CID 163609282
silver;1,2-xylene;perchlorate
CID 88767417
1,5-dimethyl-3-phenylnaphthalene
CID 171720915
6-methyl-8-phenylpyrido[1,2-f]phenanthridin-5-ium perchlorate
CID 2834903
1,2-dimethyl-3-(2-phenylphenyl)benzene
CID 54215466
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
2-methyl-4-(4-methylphenyl)-1-phenylnaphthalene
CID 46919083
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
6-methyl-2,4-diphenylbenzo[h]chromen-1-ium
CID 154717150
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylselenochromen-1-ium perchlorate?
The IUPAC name of 4-methyl-2-phenylselenochromen-1-ium perchlorate (CID 45048079) is 4-methyl-2-phenylselenochromen-1-ium perchlorate.
What is the SMILES notation for 4-methyl-2-phenylselenochromen-1-ium perchlorate?
The canonical SMILES for 4-methyl-2-phenylselenochromen-1-ium perchlorate is Cc1cc(-c2ccccc2)[se+]c2ccccc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-methyl-2-phenylselenochromen-1-ium perchlorate?
The InChIKey is UHHWZPBGLHDQJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13Se.ClHO4/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-methyl-2-phenylselenochromen-1-ium perchlorate?
4-methyl-2-phenylselenochromen-1-ium perchlorate has a molecular weight of 383.69 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylselenochromen-1-ium perchlorate is sourced from PubChem (CID 45048079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).