zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide

C38H34N4Zn — CID 15975354

IUPACzinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6c(C)cc(C)cc6C)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2]
InChIInChI=1S/C38H34N4.Zn/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4;/h7-20H,21H2,1-6H3;/q-2;+2/b27-19-,28-20-,29-19-,34-20-,36-30-,36-31-,37-32+,37-33+;
InChIKeyXVWSBZBCQKJZBA-DJYCRTGNSA-N
MW612.11 g/mol
LogP8.83
Rot. Bonds2

About zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide

zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide (PubChem CID 15975354) has the molecular formula C38H34N4Zn and a molecular weight of 612.11 g/mol. Its IUPAC name is zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide.

Molecular Properties

Compound Namezinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
PubChem CID15975354
Molecular FormulaC38H34N4Zn
Molecular Weight612.11 g/mol
Exact Mass610.21
IUPAC Namezinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6c(C)cc(C)cc6C)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2]
InChIInChI=1S/C38H34N4.Zn/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4;/h7-20H,21H2,1-6H3;/q-2;+2/b27-19-,28-20-,29-19-,34-20-,36-30-,36-31-,37-32+,37-33+;
InChIKeyXVWSBZBCQKJZBA-DJYCRTGNSA-N
XLogP8.83
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 58.83
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

zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
CID 15969677
zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
CID 45257559
zinc 3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678198
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
CID 16742094
zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 10700756
hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
trizinc;[3-[15-[3,5-bis(phosphanyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]-5-phosphanylphenyl]phosphane;[3-phosphanyl-2-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane;[3-phosphanyl-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane
CID 158704140
zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
CID 58763684
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678932
zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
CID 15975643

Frequently Asked Questions

What is the IUPAC name of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide?
The IUPAC name of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide (CID 15975354) is zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide.
What is the SMILES notation for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide?
The canonical SMILES for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide is Cc1ccc(-c2c3ccc(cc4nc(cc5nc(c(-c6c(C)cc(C)cc6C)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Zn+2].
What is the InChIKey of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide?
The InChIKey is XVWSBZBCQKJZBA-DJYCRTGNSA-N. The full InChI is InChI=1S/C38H34N4.Zn/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4;/h7-20H,21H2,1-6H3;/q-2;+2/b27-19-,28-20-,29-19-,34-20-,36-30-,36-31-,37-32+,37-33+;.
What are the key properties of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide?
zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide has a molecular weight of 612.11 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide is sourced from PubChem (CID 15975354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).