2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one

C25H18Br2O — CID 71676426

IUPAC2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one
SMILESO=c1c(-c2ccccc2)cc2cc(CBr)c(CBr)cc2cc1-c1ccccc1
InChIInChI=1S/C25H18Br2O/c26-15-21-11-19-13-23(17-7-3-1-4-8-17)25(28)24(18-9-5-2-6-10-18)14-20(19)12-22(21)16-27/h1-14H,15-16H2
InChIKeyKAKNFPBHAHXDFY-UHFFFAOYSA-N
MW494.23 g/mol
LogP7.32
Rot. Bonds4

About 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one

2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one (PubChem CID 71676426) has the molecular formula C25H18Br2O and a molecular weight of 494.23 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one.

Molecular Properties

Compound Name2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one
PubChem CID71676426
Molecular FormulaC25H18Br2O
Molecular Weight494.23 g/mol
Exact Mass491.97
IUPAC Name2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one
SMILESO=c1c(-c2ccccc2)cc2cc(CBr)c(CBr)cc2cc1-c1ccccc1
InChIInChI=1S/C25H18Br2O/c26-15-21-11-19-13-23(17-7-3-1-4-8-17)25(28)24(18-9-5-2-6-10-18)14-20(19)12-22(21)16-27/h1-14H,15-16H2
InChIKeyKAKNFPBHAHXDFY-UHFFFAOYSA-N
XLogP7.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.23
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one?
The IUPAC name of 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one (CID 71676426) is 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one.
What is the SMILES notation for 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one?
The canonical SMILES for 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one is O=c1c(-c2ccccc2)cc2cc(CBr)c(CBr)cc2cc1-c1ccccc1.
What is the InChIKey of 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one?
The InChIKey is KAKNFPBHAHXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2O/c26-15-21-11-19-13-23(17-7-3-1-4-8-17)25(28)24(18-9-5-2-6-10-18)14-20(19)12-22(21)16-27/h1-14H,15-16H2.
What are the key properties of 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one?
2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one has a molecular weight of 494.23 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)-6,8-diphenylbenzo[7]annulen-7-one is sourced from PubChem (CID 71676426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).