benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione

C37H27NO2 — CID 66661911

IUPACbenzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C18H11NO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-15,19H;1-10,16H
InChIKeyIFQACSFFKSZACB-UHFFFAOYSA-N
MW517.63 g/mol
LogP8.26
Rot. Bonds4

About benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione

benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione (PubChem CID 66661911) has the molecular formula C37H27NO2 and a molecular weight of 517.63 g/mol. Its IUPAC name is benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione.

Molecular Properties

Compound Namebenzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione
PubChem CID66661911
Molecular FormulaC37H27NO2
Molecular Weight517.63 g/mol
Exact Mass517.20
IUPAC Namebenzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C18H11NO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-15,19H;1-10,16H
InChIKeyIFQACSFFKSZACB-UHFFFAOYSA-N
XLogP8.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethane;2-quinolin-2-ylindene-1,3-dione
CID 123277831
sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione
CID 175667579
(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione
CID 98456871
4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
CID 174831755
3-quinolin-2-yl-1,3-dihydroindol-2-one
CID 58723455
2-(3-methyloxiran-2-yl)quinoline
CID 10330043
(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
CID 98107557
2-[3,5,7-tri(quinolin-2-yl)cyclooctyl]quinoline
CID 58652112
2-benzhydryl-3-phenylquinoline
CID 134913972
2-(6-ethoxyquinolin-2-yl)phenalene-1,3-dione
CID 4090872
2-[2-(sulfinoamino)phenyl]quinoline
CID 22445092
3,5-diphenyl-4-quinolin-2-ylcyclohexan-1-one
CID 154146305

Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione?
The IUPAC name of benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione (CID 66661911) is benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione.
What is the SMILES notation for benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione?
The canonical SMILES for benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione is O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione?
The InChIKey is IFQACSFFKSZACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C18H11NO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-15,19H;1-10,16H.
What are the key properties of benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione?
benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione has a molecular weight of 517.63 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione is sourced from PubChem (CID 66661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).