zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate

C44H32N4O4Zn — CID 3001849

IUPACzinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate
SMILES[O-]c1ccccc1/C1=C2\C=CC(N2)/C(c2ccccc2[O-])=c2/cc/c([nH]2)=C(\c2ccccc2O)C2C=C/C(=C(\c3ccccc3O)c3ccc1[nH]3)N2.[Zn+2]
InChIInChI=1S/C44H34N4O4.Zn/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51;/h1-24,29,34,45-52H;/q;+2/p-2/b41-30-,42-31-,43-32-,44-36-;
InChIKeyNACHPDHNKVCLBV-GAXAWVSKSA-L
MW746.15 g/mol
LogP4.59
Rot. Bonds4

About zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate

zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate (PubChem CID 3001849) has the molecular formula C44H32N4O4Zn and a molecular weight of 746.15 g/mol. Its IUPAC name is zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate.

Molecular Properties

Compound Namezinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate
PubChem CID3001849
Molecular FormulaC44H32N4O4Zn
Molecular Weight746.15 g/mol
Exact Mass744.17
IUPAC Namezinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate
SMILES[O-]c1ccccc1/C1=C2\C=CC(N2)/C(c2ccccc2[O-])=c2/cc/c([nH]2)=C(\c2ccccc2O)C2C=C/C(=C(\c3ccccc3O)c3ccc1[nH]3)N2.[Zn+2]
InChIInChI=1S/C44H34N4O4.Zn/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51;/h1-24,29,34,45-52H;/q;+2/p-2/b41-30-,42-31-,43-32-,44-36-;
InChIKeyNACHPDHNKVCLBV-GAXAWVSKSA-L
XLogP4.59
TPSA142.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.15
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate?
The IUPAC name of zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate (CID 3001849) is zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate.
What is the SMILES notation for zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate?
The canonical SMILES for zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate is [O-]c1ccccc1/C1=C2\C=CC(N2)/C(c2ccccc2[O-])=c2/cc/c([nH]2)=C(\c2ccccc2O)C2C=C/C(=C(\c3ccccc3O)c3ccc1[nH]3)N2.[Zn+2].
What is the InChIKey of zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate?
The InChIKey is NACHPDHNKVCLBV-GAXAWVSKSA-L. The full InChI is InChI=1S/C44H34N4O4.Zn/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51;/h1-24,29,34,45-52H;/q;+2/p-2/b41-30-,42-31-,43-32-,44-36-;.
What are the key properties of zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate?
zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate has a molecular weight of 746.15 g/mol, XLogP of 4.59, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[(1Z,5Z,9Z,14Z)-10,15-bis(2-hydroxyphenyl)-20-(2-oxidophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenolate is sourced from PubChem (CID 3001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).