dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

C29H20BrN3O4 — CID 71493716

IUPACdimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C29H20BrN3O4/c1-36-27(34)23-24(17-11-13-18(30)14-12-17)29(15-31,16-32)26-21-9-4-3-7-19(21)20-8-5-6-10-22(20)33(26)25(23)28(35)37-2/h3-14,24,26H,1-2H3
InChIKeyXKEXCXAAMUCBKR-UHFFFAOYSA-N
MW554.40 g/mol
LogP5.41
Rot. Bonds3

About dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71493716) has the molecular formula C29H20BrN3O4 and a molecular weight of 554.40 g/mol. Its IUPAC name is dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71493716
Molecular FormulaC29H20BrN3O4
Molecular Weight554.40 g/mol
Exact Mass553.06
IUPAC Namedimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C29H20BrN3O4/c1-36-27(34)23-24(17-11-13-18(30)14-12-17)29(15-31,16-32)26-21-9-4-3-7-19(21)20-8-5-6-10-22(20)33(26)25(23)28(35)37-2/h3-14,24,26H,1-2H3
InChIKeyXKEXCXAAMUCBKR-UHFFFAOYSA-N
XLogP5.41
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71493716) is dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is XKEXCXAAMUCBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrN3O4/c1-36-27(34)23-24(17-11-13-18(30)14-12-17)29(15-31,16-32)26-21-9-4-3-7-19(21)20-8-5-6-10-22(20)33(26)25(23)28(35)37-2/h3-14,24,26H,1-2H3.
What are the key properties of dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 554.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71493716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).