methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate

C46H36N4O2 — CID 76844763

IUPACmethyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4CCC2N4)C=C3)cc1
InChIInChI=1S/C46H36N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-25,27,39,41,47,50H,26,28H2,1H3/b42-34-,43-36-,44-37-,45-40-
InChIKeyVDJFMQDJFKXFTI-UZTXGEJUSA-N
MW676.82 g/mol
LogP7.18
Rot. Bonds5

About methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate

methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate (PubChem CID 76844763) has the molecular formula C46H36N4O2 and a molecular weight of 676.82 g/mol. Its IUPAC name is methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate
PubChem CID76844763
Molecular FormulaC46H36N4O2
Molecular Weight676.82 g/mol
Exact Mass676.28
IUPAC Namemethyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4CCC2N4)C=C3)cc1
InChIInChI=1S/C46H36N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-25,27,39,41,47,50H,26,28H2,1H3/b42-34-,43-36-,44-37-,45-40-
InChIKeyVDJFMQDJFKXFTI-UZTXGEJUSA-N
XLogP7.18
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
CID 142714027
ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
CID 176946223
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
CID 10941931
4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 163537824
4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 162272184
(2Z,7Z,11Z,16Z)-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(27),7,9,11,13(25),14,16,19,22-dodecaene
CID 102586628
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
CID 135756275
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate (CID 76844763) is methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4CCC2N4)C=C3)cc1.
What is the InChIKey of methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate?
The InChIKey is VDJFMQDJFKXFTI-UZTXGEJUSA-N. The full InChI is InChI=1S/C46H36N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-25,27,39,41,47,50H,26,28H2,1H3/b42-34-,43-36-,44-37-,45-40-.
What are the key properties of methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate?
methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate has a molecular weight of 676.82 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 76844763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).