3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione

C28H17BrN2O2 — CID 132991804

IUPAC3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione
SMILESO=c1c2ccccc2c(=O)n2c3ccc(Br)cc3c(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C28H17BrN2O2/c29-20-15-16-24-23(17-20)25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)31-28(33)22-14-8-7-13-21(22)27(32)30(24)31/h1-17H
InChIKeyMLONAGRAISKLMZ-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.16
Rot. Bonds2

About 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione

3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione (PubChem CID 132991804) has the molecular formula C28H17BrN2O2 and a molecular weight of 493.36 g/mol. Its IUPAC name is 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione.

Molecular Properties

Compound Name3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione
PubChem CID132991804
Molecular FormulaC28H17BrN2O2
Molecular Weight493.36 g/mol
Exact Mass492.05
IUPAC Name3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione
SMILESO=c1c2ccccc2c(=O)n2c3ccc(Br)cc3c(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C28H17BrN2O2/c29-20-15-16-24-23(17-20)25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)31-28(33)22-14-8-7-13-21(22)27(32)30(24)31/h1-17H
InChIKeyMLONAGRAISKLMZ-UHFFFAOYSA-N
XLogP6.16
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-methyl-6-phenylcinnolino[2,1-b]phthalazine-8,13-dione
CID 132991044
2-bromo-9,10-diphenylanthracene
CID 22247163
3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
CID 87510706
1-(6-bromo-9-ethyl-1,2-diphenylpyrrolo[3,2-b]carbazol-3-yl)ethanone
CID 102336520
3-(4-bromophenyl)-5-fluoro-1-methyl-2-phenylindole
CID 121447553
2-bromo-6-chloroindazolo[1,2-a]indazole-10,12-dione
CID 166096755
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865
6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060905
7-bromo-3-methyl-1,2-diphenylbenzo[e]indole
CID 142312592
2-bromo-5-(2-methylphenyl)phenanthridin-6-one
CID 146311346
6-bromo-1-methyl-3-phenylquinoxalin-2-one
CID 132610074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione?
The IUPAC name of 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione (CID 132991804) is 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione.
What is the SMILES notation for 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione?
The canonical SMILES for 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione is O=c1c2ccccc2c(=O)n2c3ccc(Br)cc3c(-c3ccccc3)c(-c3ccccc3)n12.
What is the InChIKey of 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione?
The InChIKey is MLONAGRAISKLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2O2/c29-20-15-16-24-23(17-20)25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)31-28(33)22-14-8-7-13-21(22)27(32)30(24)31/h1-17H.
What are the key properties of 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione?
3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione has a molecular weight of 493.36 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-diphenylcinnolino[2,1-b]phthalazine-8,13-dione is sourced from PubChem (CID 132991804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).