zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione

C47H34N4O5Zn — CID 10629153

IUPACzinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(OC(C)C)=C(c1c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc1[n-]6)C=C5)[n-]4)C=C3)C2=O.[Zn+2]
InChIInChI=1S/C47H36N4O5.Zn/c1-26(2)56-47-44(45(52)42-37(54-3)23-24-38(55-4)43(42)46(47)53)41-35-21-19-33(50-35)39(27-11-7-5-8-12-27)31-17-15-29(48-31)25-30-16-18-32(49-30)40(28-13-9-6-10-14-28)34-20-22-36(41)51-34;/h5-26H,1-4H3,(H2,48,49,50,51,52,53);/q;+2/p-2/b29-25-,30-25-,39-31-,39-33-,40-32-,40-34-,41-35+,41-36+;
InChIKeyCEGWDPVLXHYNTP-STXCFQDLSA-L
MW800.20 g/mol
LogP9.48
Rot. Bonds7

About zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione

zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione (PubChem CID 10629153) has the molecular formula C47H34N4O5Zn and a molecular weight of 800.20 g/mol. Its IUPAC name is zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione.

Molecular Properties

Compound Namezinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
PubChem CID10629153
Molecular FormulaC47H34N4O5Zn
Molecular Weight800.20 g/mol
Exact Mass798.18
IUPAC Namezinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(OC(C)C)=C(c1c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc1[n-]6)C=C5)[n-]4)C=C3)C2=O.[Zn+2]
InChIInChI=1S/C47H36N4O5.Zn/c1-26(2)56-47-44(45(52)42-37(54-3)23-24-38(55-4)43(42)46(47)53)41-35-21-19-33(50-35)39(27-11-7-5-8-12-27)31-17-15-29(48-31)25-30-16-18-32(49-30)40(28-13-9-6-10-14-28)34-20-22-36(41)51-34;/h5-26H,1-4H3,(H2,48,49,50,51,52,53);/q;+2/p-2/b29-25-,30-25-,39-31-,39-33-,40-32-,40-34-,41-35+,41-36+;
InChIKeyCEGWDPVLXHYNTP-STXCFQDLSA-L
XLogP9.48
TPSA115.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.20
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione?
The IUPAC name of zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione (CID 10629153) is zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione.
What is the SMILES notation for zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione?
The canonical SMILES for zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione is COc1ccc(OC)c2c1C(=O)C(OC(C)C)=C(c1c3nc(c(-c4ccccc4)c4ccc(cc5nc(c(-c6ccccc6)c6ccc1[n-]6)C=C5)[n-]4)C=C3)C2=O.[Zn+2].
What is the InChIKey of zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione?
The InChIKey is CEGWDPVLXHYNTP-STXCFQDLSA-L. The full InChI is InChI=1S/C47H36N4O5.Zn/c1-26(2)56-47-44(45(52)42-37(54-3)23-24-38(55-4)43(42)46(47)53)41-35-21-19-33(50-35)39(27-11-7-5-8-12-27)31-17-15-29(48-31)25-30-16-18-32(49-30)40(28-13-9-6-10-14-28)34-20-22-36(41)51-34;/h5-26H,1-4H3,(H2,48,49,50,51,52,53);/q;+2/p-2/b29-25-,30-25-,39-31-,39-33-,40-32-,40-34-,41-35+,41-36+;.
What are the key properties of zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione?
zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione has a molecular weight of 800.20 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione is sourced from PubChem (CID 10629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).