21,22-dihydroporphyrin;phenol;zirconium(4+)

C44H34N4O4Zr — CID 175004508

IUPAC21,22-dihydroporphyrin;phenol;zirconium(4+)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.[Zr+4]
InChIInChI=1S/C20H14N4.4C6H5O.Zr/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5,7H;/q;4*-1;+4/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyQYEGEGVRYCQJBA-UCQNTEORSA-N
MW774.00 g/mol
LogP9.42
Rot. Bonds

About 21,22-dihydroporphyrin;phenol;zirconium(4+)

21,22-dihydroporphyrin;phenol;zirconium(4+) (PubChem CID 175004508) has the molecular formula C44H34N4O4Zr and a molecular weight of 774.00 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;phenol;zirconium(4+).

Molecular Properties

Compound Name21,22-dihydroporphyrin;phenol;zirconium(4+)
PubChem CID175004508
Molecular FormulaC44H34N4O4Zr
Molecular Weight774.00 g/mol
Exact Mass772.16
IUPAC Name21,22-dihydroporphyrin;phenol;zirconium(4+)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.[Zr+4]
InChIInChI=1S/C20H14N4.4C6H5O.Zr/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5,7H;/q;4*-1;+4/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyQYEGEGVRYCQJBA-UCQNTEORSA-N
XLogP9.42
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;phenol;zirconium(4+)?
The IUPAC name of 21,22-dihydroporphyrin;phenol;zirconium(4+) (CID 175004508) is 21,22-dihydroporphyrin;phenol;zirconium(4+).
What is the SMILES notation for 21,22-dihydroporphyrin;phenol;zirconium(4+)?
The canonical SMILES for 21,22-dihydroporphyrin;phenol;zirconium(4+) is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.Oc1cc[c-]cc1.[Zr+4].
What is the InChIKey of 21,22-dihydroporphyrin;phenol;zirconium(4+)?
The InChIKey is QYEGEGVRYCQJBA-UCQNTEORSA-N. The full InChI is InChI=1S/C20H14N4.4C6H5O.Zr/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5,7H;/q;4*-1;+4/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;.
What are the key properties of 21,22-dihydroporphyrin;phenol;zirconium(4+)?
21,22-dihydroporphyrin;phenol;zirconium(4+) has a molecular weight of 774.00 g/mol, XLogP of 9.42, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;phenol;zirconium(4+) is sourced from PubChem (CID 175004508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).