5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin

C49H53N4O9P3 — CID 136845604

IUPAC5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin
SMILESCCOP(=O)(OCC)c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C49H53N4O9P3/c1-7-57-63(54,58-8-2)36-19-13-33(14-20-36)47-41-27-25-39(50-41)40-26-28-42(51-40)48(34-15-21-37(22-16-34)64(55,59-9-3)60-10-4)44-30-32-46(53-44)49(45-31-29-43(47)52-45)35-17-23-38(24-18-35)65(56,61-11-5)62-12-6/h13-32,50,52-53H,7-12H2,1-6H3/b40-39-,47-41-,47-43-,48-42-,48-44-,49-45-,49-46-
InChIKeyDVEAPZHMHYCCBO-RPSMEDARSA-N
MW934.90 g/mol
LogP12.37
Rot. Bonds18

About 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin (PubChem CID 136845604) has the molecular formula C49H53N4O9P3 and a molecular weight of 934.90 g/mol. Its IUPAC name is 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin
PubChem CID136845604
Molecular FormulaC49H53N4O9P3
Molecular Weight934.90 g/mol
Exact Mass934.30
IUPAC Name5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin
SMILESCCOP(=O)(OCC)c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C49H53N4O9P3/c1-7-57-63(54,58-8-2)36-19-13-33(14-20-36)47-41-27-25-39(50-41)40-26-28-42(51-40)48(34-15-21-37(22-16-34)64(55,59-9-3)60-10-4)44-30-32-46(53-44)49(45-31-29-43(47)52-45)35-17-23-38(24-18-35)65(56,61-11-5)62-12-6/h13-32,50,52-53H,7-12H2,1-6H3/b40-39-,47-41-,47-43-,48-42-,48-44-,49-45-,49-46-
InChIKeyDVEAPZHMHYCCBO-RPSMEDARSA-N
XLogP12.37
TPSA166.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.90
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
diethoxy-methyl-[4-[10,15,20-tris[4-[diethoxy(methyl)silyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]silane
CID 136846592
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
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
triethoxy-[3-triethoxysilyl-5-[10,15,20-tris[3,5-bis(triethoxysilyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]silane
CID 136866338
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 135407807
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin (CID 136845604) is 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin is CCOP(=O)(OCC)c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc([nH]4)c(-c4ccc(P(=O)(OCC)OCC)cc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin?
The InChIKey is DVEAPZHMHYCCBO-RPSMEDARSA-N. The full InChI is InChI=1S/C49H53N4O9P3/c1-7-57-63(54,58-8-2)36-19-13-33(14-20-36)47-41-27-25-39(50-41)40-26-28-42(51-40)48(34-15-21-37(22-16-34)64(55,59-9-3)60-10-4)44-30-32-46(53-44)49(45-31-29-43(47)52-45)35-17-23-38(24-18-35)65(56,61-11-5)62-12-6/h13-32,50,52-53H,7-12H2,1-6H3/b40-39-,47-41-,47-43-,48-42-,48-44-,49-45-,49-46-.
What are the key properties of 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin has a molecular weight of 934.90 g/mol, XLogP of 12.37, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136845604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).