methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate

C52H38N6O4 — CID 10843089

IUPACmethyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate
SMILESCOC(=O)C(C#N)[C@@H]1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)[C@H]1C(C#N)C(=O)OC
InChIInChI=1S/C52H38N6O4/c1-61-51(59)35(29-53)47-48(36(30-54)52(60)62-2)50-46(34-21-13-6-14-22-34)42-28-26-40(57-42)44(32-17-9-4-10-18-32)38-24-23-37(55-38)43(31-15-7-3-8-16-31)39-25-27-41(56-39)45(49(47)58-50)33-19-11-5-12-20-33/h3-28,35-36,47-48,56-57H,1-2H3/b43-37-,43-39-,44-38-,44-40-,45-41-,46-42-,49-45-,50-46-/t35?,36?,47-,48-/m0/s1
InChIKeyXZPNJPSRDBUWGX-MLQGZZQWSA-N
MW810.91 g/mol
LogP10.65
Rot. Bonds8

About methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate

methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate (PubChem CID 10843089) has the molecular formula C52H38N6O4 and a molecular weight of 810.91 g/mol. Its IUPAC name is methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate
PubChem CID10843089
Molecular FormulaC52H38N6O4
Molecular Weight810.91 g/mol
Exact Mass810.30
IUPAC Namemethyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate
SMILESCOC(=O)C(C#N)[C@@H]1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)[C@H]1C(C#N)C(=O)OC
InChIInChI=1S/C52H38N6O4/c1-61-51(59)35(29-53)47-48(36(30-54)52(60)62-2)50-46(34-21-13-6-14-22-34)42-28-26-40(57-42)44(32-17-9-4-10-18-32)38-24-23-37(55-38)43(31-15-7-3-8-16-31)39-25-27-41(56-39)45(49(47)58-50)33-19-11-5-12-20-33/h3-28,35-36,47-48,56-57H,1-2H3/b43-37-,43-39-,44-38-,44-40-,45-41-,46-42-,49-45-,50-46-/t35?,36?,47-,48-/m0/s1
InChIKeyXZPNJPSRDBUWGX-MLQGZZQWSA-N
XLogP10.65
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.91
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 100928996
2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
CID 141291986
(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile
CID 11966846
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 10653904
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin
CID 135870605
CID 175208777
CID 175208777
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 136738928

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate (CID 10843089) is methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate is COC(=O)C(C#N)[C@@H]1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)[C@H]1C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate?
The InChIKey is XZPNJPSRDBUWGX-MLQGZZQWSA-N. The full InChI is InChI=1S/C52H38N6O4/c1-61-51(59)35(29-53)47-48(36(30-54)52(60)62-2)50-46(34-21-13-6-14-22-34)42-28-26-40(57-42)44(32-17-9-4-10-18-32)38-24-23-37(55-38)43(31-15-7-3-8-16-31)39-25-27-41(56-39)45(49(47)58-50)33-19-11-5-12-20-33/h3-28,35-36,47-48,56-57H,1-2H3/b43-37-,43-39-,44-38-,44-40-,45-41-,46-42-,49-45-,50-46-/t35?,36?,47-,48-/m0/s1.
What are the key properties of methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate?
methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate has a molecular weight of 810.91 g/mol, XLogP of 10.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(2R,3R)-3-(1-cyano-2-methoxy-2-oxoethyl)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]acetate is sourced from PubChem (CID 10843089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).