zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide

C43H45N4O3PZn — CID 45257559

IUPACzinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6ccc(P(=O)(OC(C)(C)C)OC(C)(C)C)cc6)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2]
InChIInChI=1S/C43H45N4O3P.Zn/c1-27-10-12-28(13-11-27)39-35-21-17-31(45-35)25-38-43(8,9)26-32(46-38)24-30-16-20-34(44-30)40(37-23-22-36(39)47-37)29-14-18-33(19-15-29)51(48,49-41(2,3)4)50-42(5,6)7;/h10-25H,26H2,1-9H3;/q-2;+2/b30-24-,31-25-,32-24-,38-25-,39-35-,39-36-,40-34-,40-37-;
InChIKeyCLNDKEDYFLDDEH-FGUPSBLHSA-N
MW762.22 g/mol
LogP10.35
Rot. Bonds5

About zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide

zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide (PubChem CID 45257559) has the molecular formula C43H45N4O3PZn and a molecular weight of 762.22 g/mol. Its IUPAC name is zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide.

Molecular Properties

Compound Namezinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
PubChem CID45257559
Molecular FormulaC43H45N4O3PZn
Molecular Weight762.22 g/mol
Exact Mass760.25
IUPAC Namezinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6ccc(P(=O)(OC(C)(C)C)OC(C)(C)C)cc6)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2]
InChIInChI=1S/C43H45N4O3P.Zn/c1-27-10-12-28(13-11-27)39-35-21-17-31(45-35)25-38-43(8,9)26-32(46-38)24-30-16-20-34(44-30)40(37-23-22-36(39)47-37)29-14-18-33(19-15-29)51(48,49-41(2,3)4)50-42(5,6)7;/h10-25H,26H2,1-9H3;/q-2;+2/b30-24-,31-25-,32-24-,38-25-,39-35-,39-36-,40-34-,40-37-;
InChIKeyCLNDKEDYFLDDEH-FGUPSBLHSA-N
XLogP10.35
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.22
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
CID 15969677
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
zinc 3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678198
zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
CID 15975643
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
CID 10327984
zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
CID 58763684
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678932
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
CID 11513340

Frequently Asked Questions

What is the IUPAC name of zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide?
The IUPAC name of zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide (CID 45257559) is zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide.
What is the SMILES notation for zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide?
The canonical SMILES for zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide is Cc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6ccc(P(=O)(OC(C)(C)C)OC(C)(C)C)cc6)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2].
What is the InChIKey of zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide?
The InChIKey is CLNDKEDYFLDDEH-FGUPSBLHSA-N. The full InChI is InChI=1S/C43H45N4O3P.Zn/c1-27-10-12-28(13-11-27)39-35-21-17-31(45-35)25-38-43(8,9)26-32(46-38)24-30-16-20-34(44-30)40(37-23-22-36(39)47-37)29-14-18-33(19-15-29)51(48,49-41(2,3)4)50-42(5,6)7;/h10-25H,26H2,1-9H3;/q-2;+2/b30-24-,31-25-,32-24-,38-25-,39-35-,39-36-,40-34-,40-37-;.
What are the key properties of zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide?
zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide has a molecular weight of 762.22 g/mol, XLogP of 10.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide is sourced from PubChem (CID 45257559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).