3-(4-bromophenyl)benzo[f]chromen-4-ium

C19H12BrO+ — CID 146048366

IUPAC3-(4-bromophenyl)benzo[f]chromen-4-ium
SMILESBrc1ccc(-c2ccc3c(ccc4ccccc43)[o+]2)cc1
InChIInChI=1S/C19H12BrO/c20-15-8-5-14(6-9-15)18-12-10-17-16-4-2-1-3-13(16)7-11-19(17)21-18/h1-12H/q+1
InChIKeyARWKHLIQYLAJEH-UHFFFAOYSA-N
MW336.21 g/mol
LogP6.30
Rot. Bonds1

About 3-(4-bromophenyl)benzo[f]chromen-4-ium

3-(4-bromophenyl)benzo[f]chromen-4-ium (PubChem CID 146048366) has the molecular formula C19H12BrO+ and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)benzo[f]chromen-4-ium.

Molecular Properties

Compound Name3-(4-bromophenyl)benzo[f]chromen-4-ium
PubChem CID146048366
Molecular FormulaC19H12BrO+
Molecular Weight336.21 g/mol
Exact Mass335.01
IUPAC Name3-(4-bromophenyl)benzo[f]chromen-4-ium
SMILESBrc1ccc(-c2ccc3c(ccc4ccccc43)[o+]2)cc1
InChIInChI=1S/C19H12BrO/c20-15-8-5-14(6-9-15)18-12-10-17-16-4-2-1-3-13(16)7-11-19(17)21-18/h1-12H/q+1
InChIKeyARWKHLIQYLAJEH-UHFFFAOYSA-N
XLogP6.30
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.21
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)phenanthrene
CID 58038107
2-(5-bromo-2-chlorophenyl)phenanthrene
CID 167303634
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
2-(4-methylphenyl)chromenylium
CID 3826710
2-(4-bromophenyl)-4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 142724155
chrysene;iron
CID 157379031
2-[3,5-bis(1-bromonaphthalen-2-yl)phenyl]-1-bromonaphthalene
CID 71484457
3-(3-bromophenyl)phenanthrene
CID 58194169
2-(4-bromophenyl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 118529368
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
2-naphthalen-2-ylphenanthrene
CID 90738367

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)benzo[f]chromen-4-ium?
The IUPAC name of 3-(4-bromophenyl)benzo[f]chromen-4-ium (CID 146048366) is 3-(4-bromophenyl)benzo[f]chromen-4-ium.
What is the SMILES notation for 3-(4-bromophenyl)benzo[f]chromen-4-ium?
The canonical SMILES for 3-(4-bromophenyl)benzo[f]chromen-4-ium is Brc1ccc(-c2ccc3c(ccc4ccccc43)[o+]2)cc1.
What is the InChIKey of 3-(4-bromophenyl)benzo[f]chromen-4-ium?
The InChIKey is ARWKHLIQYLAJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrO/c20-15-8-5-14(6-9-15)18-12-10-17-16-4-2-1-3-13(16)7-11-19(17)21-18/h1-12H/q+1.
What are the key properties of 3-(4-bromophenyl)benzo[f]chromen-4-ium?
3-(4-bromophenyl)benzo[f]chromen-4-ium has a molecular weight of 336.21 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)benzo[f]chromen-4-ium is sourced from PubChem (CID 146048366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).