methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate

C43H29N7O2 — CID 135531104

IUPACmethyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C43H29N7O2/c1-52-43(51)30-4-2-26(3-5-30)39-31-6-8-33(47-31)40(27-14-20-44-21-15-27)35-10-12-37(49-35)42(29-18-24-46-25-19-29)38-13-11-36(50-38)41(28-16-22-45-23-17-28)34-9-7-32(39)48-34/h2-25,47,50H,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-
InChIKeyNKHRZYNCNYEIBL-DGDPQLBNSA-N
MW675.75 g/mol
LogP9.30
Rot. Bonds5

About methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate

methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate (PubChem CID 135531104) has the molecular formula C43H29N7O2 and a molecular weight of 675.75 g/mol. Its IUPAC name is methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate
PubChem CID135531104
Molecular FormulaC43H29N7O2
Molecular Weight675.75 g/mol
Exact Mass675.24
IUPAC Namemethyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C43H29N7O2/c1-52-43(51)30-4-2-26(3-5-30)39-31-6-8-33(47-31)40(27-14-20-44-21-15-27)35-10-12-37(49-35)42(29-18-24-46-25-19-29)38-13-11-36(50-38)41(28-16-22-45-23-17-28)34-9-7-32(39)48-34/h2-25,47,50H,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-
InChIKeyNKHRZYNCNYEIBL-DGDPQLBNSA-N
XLogP9.30
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate with MolForge

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Related Compounds

4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
Porphirin
CID 135507718
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
DIM-C-pPhCO2Me
CID 15637614
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid triiodide
CID 135499734
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
CID 11104797
methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
CID 5479496
5-Phenyl-10,15,20-tri(4-carboxyphenyl)porphine
CID 135483732
5-(4-Carboxyphenyl)-10,15,20-tris(4-methylphenyl)-21H,23H-porphine
CID 135483734

Frequently Asked Questions

What is the IUPAC name of methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate?
The IUPAC name of methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate (CID 135531104) is methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate?
The canonical SMILES for methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate?
The InChIKey is NKHRZYNCNYEIBL-DGDPQLBNSA-N. The full InChI is InChI=1S/C43H29N7O2/c1-52-43(51)30-4-2-26(3-5-30)39-31-6-8-33(47-31)40(27-14-20-44-21-15-27)35-10-12-37(49-35)42(29-18-24-46-25-19-29)38-13-11-36(50-38)41(28-16-22-45-23-17-28)34-9-7-32(39)48-34/h2-25,47,50H,1H3/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37-,42-38-.
What are the key properties of methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate?
methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate has a molecular weight of 675.75 g/mol, XLogP of 9.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoate is sourced from PubChem (CID 135531104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).