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

C29H19Cl2N3O4 — CID 71492203

IUPACdimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H19Cl2N3O4/c1-37-27(35)23-24(20-12-11-16(30)13-21(20)31)29(14-32,15-33)26-19-9-4-3-7-17(19)18-8-5-6-10-22(18)34(26)25(23)28(36)38-2/h3-13,24,26H,1-2H3
InChIKeyKFAGHCYUXVIFBA-UHFFFAOYSA-N
MW544.39 g/mol
LogP5.95
Rot. Bonds3

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

dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71492203) has the molecular formula C29H19Cl2N3O4 and a molecular weight of 544.39 g/mol. Its IUPAC name is dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71492203
Molecular FormulaC29H19Cl2N3O4
Molecular Weight544.39 g/mol
Exact Mass543.08
IUPAC Namedimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H19Cl2N3O4/c1-37-27(35)23-24(20-12-11-16(30)13-21(20)31)29(14-32,15-33)26-19-9-4-3-7-17(19)18-8-5-6-10-22(18)34(26)25(23)28(36)38-2/h3-13,24,26H,1-2H3
InChIKeyKFAGHCYUXVIFBA-UHFFFAOYSA-N
XLogP5.95
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71492203) is dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-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(Cl)cc1Cl.
What is the InChIKey of dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is KFAGHCYUXVIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O4/c1-37-27(35)23-24(20-12-11-16(30)13-21(20)31)29(14-32,15-33)26-19-9-4-3-7-17(19)18-8-5-6-10-22(18)34(26)25(23)28(36)38-2/h3-13,24,26H,1-2H3.
What are the key properties of dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 544.39 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71492203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).