dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate

C53H39N5O4 — CID 135404193

IUPACdimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(C)c(C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)c1C(=O)OC
InChIInChI=1S/C53H39N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-31,55-56H,1-3H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,50-48-
InChIKeyHUFBZBJWPREEPN-NNTBCBNNSA-N
MW809.93 g/mol
LogP11.65
Rot. Bonds7

About dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate

dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate (PubChem CID 135404193) has the molecular formula C53H39N5O4 and a molecular weight of 809.93 g/mol. Its IUPAC name is dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
PubChem CID135404193
Molecular FormulaC53H39N5O4
Molecular Weight809.93 g/mol
Exact Mass809.30
IUPAC Namedimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(C)c(C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)c1C(=O)OC
InChIInChI=1S/C53H39N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-31,55-56H,1-3H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,50-48-
InChIKeyHUFBZBJWPREEPN-NNTBCBNNSA-N
XLogP11.65
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate (CID 135404193) is dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate is COC(=O)c1cn(C)c(C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The InChIKey is HUFBZBJWPREEPN-NNTBCBNNSA-N. The full InChI is InChI=1S/C53H39N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-31,55-56H,1-3H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,50-48-.
What are the key properties of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate has a molecular weight of 809.93 g/mol, XLogP of 11.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).