zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide

C45H30N4Zn — CID 10032590

IUPACzinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESCC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C45H30N4.Zn/c1-29-28-40-43(32-18-10-4-11-19-32)38-25-24-36(47-38)41(30-14-6-2-7-15-30)34-22-23-35(46-34)42(31-16-8-3-9-17-31)37-26-27-39(48-37)44(45(29)49-40)33-20-12-5-13-21-33;/h2-28H,1H3;/q-2;+2/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-;
InChIKeySTNRXPVOGMFGLG-BUNRFVFMSA-N
MW692.15 g/mol
LogP10.97
Rot. Bonds4

About zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide

zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 10032590) has the molecular formula C45H30N4Zn and a molecular weight of 692.15 g/mol. Its IUPAC name is zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID10032590
Molecular FormulaC45H30N4Zn
Molecular Weight692.15 g/mol
Exact Mass690.18
IUPAC Namezinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESCC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIInChI=1S/C45H30N4.Zn/c1-29-28-40-43(32-18-10-4-11-19-32)38-25-24-36(47-38)41(30-14-6-2-7-15-30)34-22-23-35(46-34)42(31-16-8-3-9-17-31)37-26-27-39(48-37)44(45(29)49-40)33-20-12-5-13-21-33;/h2-28H,1H3;/q-2;+2/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-;
InChIKeySTNRXPVOGMFGLG-BUNRFVFMSA-N
XLogP10.97
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.15
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
CID 10996082
2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
CID 10327576
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 50921065

Frequently Asked Questions

What is the IUPAC name of zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 10032590) is zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide is CC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2].
What is the InChIKey of zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is STNRXPVOGMFGLG-BUNRFVFMSA-N. The full InChI is InChI=1S/C45H30N4.Zn/c1-29-28-40-43(32-18-10-4-11-19-32)38-25-24-36(47-38)41(30-14-6-2-7-15-30)34-22-23-35(46-34)42(31-16-8-3-9-17-31)37-26-27-39(48-37)44(45(29)49-40)33-20-12-5-13-21-33;/h2-28H,1H3;/q-2;+2/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-;.
What are the key properties of zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide?
zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 692.15 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 10032590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).