zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol

C44H30N4O2Zn — CID 15331603

IUPACzinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol
SMILESO[C@@H]1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([n-]4)c2-c2ccccc2)C=C3)[C@@H]1O.[Zn+2]
InChIInChI=1S/C44H30N4O2.Zn/c49-43-41-39(29-17-9-3-10-18-29)35-25-23-33(46-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(47-34)40(42(48-41)44(43)50)30-19-11-4-12-20-30;/h1-26,43-44,49-50H;/q-2;+2/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-;/t43-,44+;
InChIKeySCHYCWZVFFOONR-BFSAKQSASA-N
MW712.14 g/mol
LogP9.18
Rot. Bonds4

About zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol

zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol (PubChem CID 15331603) has the molecular formula C44H30N4O2Zn and a molecular weight of 712.14 g/mol. Its IUPAC name is zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol.

Molecular Properties

Compound Namezinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol
PubChem CID15331603
Molecular FormulaC44H30N4O2Zn
Molecular Weight712.14 g/mol
Exact Mass710.17
IUPAC Namezinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol
SMILESO[C@@H]1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([n-]4)c2-c2ccccc2)C=C3)[C@@H]1O.[Zn+2]
InChIInChI=1S/C44H30N4O2.Zn/c49-43-41-39(29-17-9-3-10-18-29)35-25-23-33(46-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(47-34)40(42(48-41)44(43)50)30-19-11-4-12-20-30;/h1-26,43-44,49-50H;/q-2;+2/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-;/t43-,44+;
InChIKeySCHYCWZVFFOONR-BFSAKQSASA-N
XLogP9.18
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.14
LogP ≤ 59.18
H-Bond Donors ≤ 52
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 (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The IUPAC name of zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol (CID 15331603) is zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol.
What is the SMILES notation for zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The canonical SMILES for zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol is O[C@@H]1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([n-]4)c2-c2ccccc2)C=C3)[C@@H]1O.[Zn+2].
What is the InChIKey of zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The InChIKey is SCHYCWZVFFOONR-BFSAKQSASA-N. The full InChI is InChI=1S/C44H30N4O2.Zn/c49-43-41-39(29-17-9-3-10-18-29)35-25-23-33(46-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(47-34)40(42(48-41)44(43)50)30-19-11-4-12-20-30;/h1-26,43-44,49-50H;/q-2;+2/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-;/t43-,44+;.
What are the key properties of zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol has a molecular weight of 712.14 g/mol, XLogP of 9.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (2R,3S)-5,10,15,20-tetraphenyl-2,3-dihydroporphyrin-22,24-diide-2,3-diol is sourced from PubChem (CID 15331603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).