5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin

C52H49N4O3P — CID 91111553

IUPAC5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCOP(=O)(Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1)OCC
InChIInChI=1S/C52H49N4O3P/c1-6-58-60(57,59-7-2)32-36-14-22-40(23-15-36)52-47-30-28-45(55-47)50(38-18-10-34(4)11-19-38)43-26-24-41(53-43)49(37-16-8-33(3)9-17-37)42-25-27-44(54-42)51(46-29-31-48(52)56-46)39-20-12-35(5)13-21-39/h8-31,53-56H,6-7,32H2,1-5H3
InChIKeyLXZRJHQZBMODCV-UHFFFAOYSA-N
MW808.96 g/mol
LogP8.99
Rot. Bonds10

About 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin

5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91111553) has the molecular formula C52H49N4O3P and a molecular weight of 808.96 g/mol. Its IUPAC name is 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91111553
Molecular FormulaC52H49N4O3P
Molecular Weight808.96 g/mol
Exact Mass808.35
IUPAC Name5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCOP(=O)(Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1)OCC
InChIInChI=1S/C52H49N4O3P/c1-6-58-60(57,59-7-2)32-36-14-22-40(23-15-36)52-47-30-28-45(55-47)50(38-18-10-34(4)11-19-38)43-26-24-41(53-43)49(37-16-8-33(3)9-17-37)42-25-27-44(54-42)51(46-29-31-48(52)56-46)39-20-12-35(5)13-21-39/h8-31,53-56H,6-7,32H2,1-5H3
InChIKeyLXZRJHQZBMODCV-UHFFFAOYSA-N
XLogP8.99
TPSA98.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 3503064
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987
2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole
CID 54151286
4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
CID 71387702
5-[4-(diethoxyphosphorylmethyl)phenyl]-1H-1,8-naphthyridin-2-one
CID 164563801
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91111553) is 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin is CCOP(=O)(Cc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(C)cc3)=c3ccc([nH]3)=C(c3ccc(C)cc3)c3ccc2[nH]3)cc1)OCC.
What is the InChIKey of 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is LXZRJHQZBMODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N4O3P/c1-6-58-60(57,59-7-2)32-36-14-22-40(23-15-36)52-47-30-28-45(55-47)50(38-18-10-34(4)11-19-38)43-26-24-41(53-43)49(37-16-8-33(3)9-17-37)42-25-27-44(54-42)51(46-29-31-48(52)56-46)39-20-12-35(5)13-21-39/h8-31,53-56H,6-7,32H2,1-5H3.
What are the key properties of 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin?
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 808.96 g/mol, XLogP of 8.99, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91111553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).