zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate

C50H42N4O2Zn — CID 21456666

IUPACzinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate
SMILESCC(C)(C)/C([O-])=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2C=C/C1=N/2)=C(\[O-])C(C)(C)C.[Zn+2]
InChIInChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30,55-56H,1-6H3;/q;+2/p-2/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+;
InChIKeyKYGAGAQPLBXFSJ-DRPFCTIRSA-L
MW796.30 g/mol
LogP9.48
Rot. Bonds5

About zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate

zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate (PubChem CID 21456666) has the molecular formula C50H42N4O2Zn and a molecular weight of 796.30 g/mol. Its IUPAC name is zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate.

Molecular Properties

Compound Namezinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate
PubChem CID21456666
Molecular FormulaC50H42N4O2Zn
Molecular Weight796.30 g/mol
Exact Mass794.26
IUPAC Namezinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate
SMILESCC(C)(C)/C([O-])=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2C=C/C1=N/2)=C(\[O-])C(C)(C)C.[Zn+2]
InChIInChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30,55-56H,1-6H3;/q;+2/p-2/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+;
InChIKeyKYGAGAQPLBXFSJ-DRPFCTIRSA-L
XLogP9.48
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.30
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate?
The IUPAC name of zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate (CID 21456666) is zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate.
What is the SMILES notation for zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate?
The canonical SMILES for zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate is CC(C)(C)/C([O-])=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2C=C/C1=N/2)=C(\[O-])C(C)(C)C.[Zn+2].
What is the InChIKey of zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate?
The InChIKey is KYGAGAQPLBXFSJ-DRPFCTIRSA-L. The full InChI is InChI=1S/C50H44N4O2.Zn/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40;/h7-30,55-56H,1-6H3;/q;+2/p-2/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+;.
What are the key properties of zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate?
zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate has a molecular weight of 796.30 g/mol, XLogP of 9.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diolate is sourced from PubChem (CID 21456666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).