dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate

C53H39N5O4 — CID 10941919

IUPACdimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(C)c(-c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)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/h4-31,55,57H,1-3H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,50-48-
InChIKeySJMBPBTVAYEUKB-NNTBCBNNSA-N
MW809.93 g/mol
LogP11.90
Rot. Bonds7

About dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate

dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate (PubChem CID 10941919) 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-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
PubChem CID10941919
Molecular FormulaC53H39N5O4
Molecular Weight809.93 g/mol
Exact Mass809.30
IUPAC Namedimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(C)c(-c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)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/h4-31,55,57H,1-3H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,50-48-
InChIKeySJMBPBTVAYEUKB-NNTBCBNNSA-N
XLogP11.90
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 ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate with MolForge

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Related Compounds

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
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
CID 146020180
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
2-(2,5-dimethoxyphenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 136712274
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
CID 136677028
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 154013194
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
CID 169095894
CID 169095894

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate (CID 10941919) is dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate is COC(=O)c1cn(C)c(-c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C=C2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
The InChIKey is SJMBPBTVAYEUKB-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/h4-31,55,57H,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-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate?
dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate has a molecular weight of 809.93 g/mol, XLogP of 11.90, 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-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10941919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).