zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate

C33H30N4OZn — CID 11497794

IUPACzinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C33H31N4O.Zn/c1-18-11-19(2)31(20(3)12-18)32-27-10-9-23(35-27)13-22-7-8-24(34-22)15-30-33(5,6)17-25(36-30)14-28-26(21(4)38)16-29(32)37-28;/h7-16H,17H2,1-6H3,(H-,34,35,36,37,38);/q-1;+2/p-1
InChIKeyIWUCJQWSUQGSEN-UHFFFAOYSA-M
MW564.02 g/mol
LogP4.27
Rot. Bonds1

About zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate

zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (PubChem CID 11497794) has the molecular formula C33H30N4OZn and a molecular weight of 564.02 g/mol. Its IUPAC name is zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.

Molecular Properties

Compound Namezinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
PubChem CID11497794
Molecular FormulaC33H30N4OZn
Molecular Weight564.02 g/mol
Exact Mass562.17
IUPAC Namezinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C33H31N4O.Zn/c1-18-11-19(2)31(20(3)12-18)32-27-10-9-23(35-27)13-22-7-8-24(34-22)15-30-33(5,6)17-25(36-30)14-28-26(21(4)38)16-29(32)37-28;/h7-16H,17H2,1-6H3,(H-,34,35,36,37,38);/q-1;+2/p-1
InChIKeyIWUCJQWSUQGSEN-UHFFFAOYSA-M
XLogP4.27
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate with MolForge

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Related Compounds

2-(2,4,6-Triethylphenyl)porphyrin
CID 67592689
2,3-Bis(2,4,6-trimethylphenyl)porphyrin
CID 68634405
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin
CID 69297374
20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin
CID 69298488
3,3-Dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one
CID 69298492
2-(2,4,6-Trimethylphenyl)porphyrin
CID 69771202
13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
CID 87842183
2-(2,3,4,5-Tetramethylphenyl)porphyrin
CID 87989941
2-(2,3,4,5-Tetrapropylphenyl)porphyrin
CID 88845060
(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810
3,3,10-trimethyl-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
CID 136001485

Frequently Asked Questions

What is the IUPAC name of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The IUPAC name of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (CID 11497794) is zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.
What is the SMILES notation for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The canonical SMILES for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate is C/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)C(C)(C)C1.[Zn+2].
What is the InChIKey of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The InChIKey is IWUCJQWSUQGSEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N4O.Zn/c1-18-11-19(2)31(20(3)12-18)32-27-10-9-23(35-27)13-22-7-8-24(34-22)15-30-33(5,6)17-25(36-30)14-28-26(21(4)38)16-29(32)37-28;/h7-16H,17H2,1-6H3,(H-,34,35,36,37,38);/q-1;+2/p-1.
What are the key properties of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate has a molecular weight of 564.02 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate is sourced from PubChem (CID 11497794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).