5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C55H42N6O3 — CID 177447278

IUPAC5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(/C=C\C=C5C(=O)NC(=O)NC5=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C55H42N6O3/c1-31-8-16-35(17-9-31)48-41-24-25-42(56-41)49(36-18-10-32(2)11-19-36)44-28-29-46(58-44)51(38-22-14-34(4)15-23-38)52-39(6-5-7-40-53(62)60-55(64)61-54(40)63)30-47(59-52)50(45-27-26-43(48)57-45)37-20-12-33(3)13-21-37/h5-30,56,59H,1-4H3,(H2,60,61,62,63,64)/b6-5-,48-41-,48-43-,49-42-,49-44-,50-45-,50-47-,51-46-,52-51-
InChIKeyLOPRHKKGQVWWNF-OPFAEHERSA-N
MW834.98 g/mol
LogP11.86
Rot. Bonds6

About 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 177447278) has the molecular formula C55H42N6O3 and a molecular weight of 834.98 g/mol. Its IUPAC name is 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID177447278
Molecular FormulaC55H42N6O3
Molecular Weight834.98 g/mol
Exact Mass834.33
IUPAC Name5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(/C=C\C=C5C(=O)NC(=O)NC5=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C55H42N6O3/c1-31-8-16-35(17-9-31)48-41-24-25-42(56-41)49(36-18-10-32(2)11-19-36)44-28-29-46(58-44)51(38-22-14-34(4)15-23-38)52-39(6-5-7-40-53(62)60-55(64)61-54(40)63)30-47(59-52)50(45-27-26-43(48)57-45)37-20-12-33(3)13-21-37/h5-30,56,59H,1-4H3,(H2,60,61,62,63,64)/b6-5-,48-41-,48-43-,49-42-,49-44-,50-45-,50-47-,51-46-,52-51-
InChIKeyLOPRHKKGQVWWNF-OPFAEHERSA-N
XLogP11.86
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
CID 136824553
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 137235484
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
CID 169095894
CID 169095894
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15,20-tetraphenyl-2-[(E)-2-thiophen-3-ylethenyl]-21,23-dihydroporphyrin
CID 135458064
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 177447278) is 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(/C=C\C=C5C(=O)NC(=O)NC5=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LOPRHKKGQVWWNF-OPFAEHERSA-N. The full InChI is InChI=1S/C55H42N6O3/c1-31-8-16-35(17-9-31)48-41-24-25-42(56-41)49(36-18-10-32(2)11-19-36)44-28-29-46(58-44)51(38-22-14-34(4)15-23-38)52-39(6-5-7-40-53(62)60-55(64)61-54(40)63)30-47(59-52)50(45-27-26-43(48)57-45)37-20-12-33(3)13-21-37/h5-30,56,59H,1-4H3,(H2,60,61,62,63,64)/b6-5-,48-41-,48-43-,49-42-,49-44-,50-45-,50-47-,51-46-,52-51-.
What are the key properties of 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 834.98 g/mol, XLogP of 11.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 177447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).