zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate

C33H29BrN4OZn — CID 42639514

IUPACzinc (1E)-1-[8-bromo-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=C4Br)C=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C33H30BrN4O.Zn/c1-17-9-18(2)31(19(3)10-17)32-28-14-24(20(4)39)26(37-28)12-23-16-33(5,6)30(36-23)13-22-8-7-21(35-22)11-27-25(34)15-29(32)38-27;/h7-15H,16H2,1-6H3,(H-,35,36,37,38,39);/q-1;+2/p-1
InChIKeyDCFQLVMVCNVGFW-UHFFFAOYSA-M
MW642.92 g/mol
LogP4.99
Rot. Bonds1

About zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate

zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (PubChem CID 42639514) has the molecular formula C33H29BrN4OZn and a molecular weight of 642.92 g/mol. Its IUPAC name is zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.

Molecular Properties

Compound Namezinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
PubChem CID42639514
Molecular FormulaC33H29BrN4OZn
Molecular Weight642.92 g/mol
Exact Mass640.08
IUPAC Namezinc (1E)-1-[8-bromo-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=C4Br)C=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C33H30BrN4O.Zn/c1-17-9-18(2)31(19(3)10-17)32-28-14-24(20(4)39)26(37-28)12-23-16-33(5,6)30(36-23)13-22-8-7-21(35-22)11-27-25(34)15-29(32)38-27;/h7-15H,16H2,1-6H3,(H-,35,36,37,38,39);/q-1;+2/p-1
InChIKeyDCFQLVMVCNVGFW-UHFFFAOYSA-M
XLogP4.99
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The IUPAC name of zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (CID 42639514) is zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.
What is the SMILES notation for zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The canonical SMILES for zinc (1E)-1-[8-bromo-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=C4Br)C=C3)C(C)(C)C1.[Zn+2].
What is the InChIKey of zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The InChIKey is DCFQLVMVCNVGFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30BrN4O.Zn/c1-17-9-18(2)31(19(3)10-17)32-28-14-24(20(4)39)26(37-28)12-23-16-33(5,6)30(36-23)13-22-8-7-21(35-22)11-27-25(34)15-29(32)38-27;/h7-15H,16H2,1-6H3,(H-,35,36,37,38,39);/q-1;+2/p-1.
What are the key properties of zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate has a molecular weight of 642.92 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate is sourced from PubChem (CID 42639514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).