zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione

C56H48N4O2Zn — CID 10533672

IUPACzinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C2CCC(c3c4nc(c(-c5ccc(C)cc5)c5ccc([n-]5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc3[n-]6)C=C5)C=C4)CC2)=C(C)C1=O.[Zn+2]
InChIInChI=1S/C56H48N4O2.Zn/c1-31-7-13-38(14-8-31)51-42-23-25-44(57-42)52(39-15-9-32(2)10-16-39)46-27-29-48(59-46)54(41-21-19-37(20-22-41)50-36(6)55(61)34(4)35(5)56(50)62)49-30-28-47(60-49)53(45-26-24-43(51)58-45)40-17-11-33(3)12-18-40;/h7-18,23-30,37,41H,19-22H2,1-6H3;/q-2;+2/b51-42-,51-43-,52-44-,52-46-,53-45-,53-47-,54-48-,54-49-;
InChIKeyIAQINCAJQSOZNW-QTYWBUEGSA-N
MW874.42 g/mol
LogP12.92
Rot. Bonds5

About zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione

zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10533672) has the molecular formula C56H48N4O2Zn and a molecular weight of 874.42 g/mol. Its IUPAC name is zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namezinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10533672
Molecular FormulaC56H48N4O2Zn
Molecular Weight874.42 g/mol
Exact Mass872.31
IUPAC Namezinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C2CCC(c3c4nc(c(-c5ccc(C)cc5)c5ccc([n-]5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc3[n-]6)C=C5)C=C4)CC2)=C(C)C1=O.[Zn+2]
InChIInChI=1S/C56H48N4O2.Zn/c1-31-7-13-38(14-8-31)51-42-23-25-44(57-42)52(39-15-9-32(2)10-16-39)46-27-29-48(59-46)54(41-21-19-37(20-22-41)50-36(6)55(61)34(4)35(5)56(50)62)49-30-28-47(60-49)53(45-26-24-43(51)58-45)40-17-11-33(3)12-18-40;/h7-18,23-30,37,41H,19-22H2,1-6H3;/q-2;+2/b51-42-,51-43-,52-44-,52-46-,53-45-,53-47-,54-48-,54-49-;
InChIKeyIAQINCAJQSOZNW-QTYWBUEGSA-N
XLogP12.92
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.42
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (CID 10533672) is zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C2CCC(c3c4nc(c(-c5ccc(C)cc5)c5ccc([n-]5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc3[n-]6)C=C5)C=C4)CC2)=C(C)C1=O.[Zn+2].
What is the InChIKey of zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IAQINCAJQSOZNW-QTYWBUEGSA-N. The full InChI is InChI=1S/C56H48N4O2.Zn/c1-31-7-13-38(14-8-31)51-42-23-25-44(57-42)52(39-15-9-32(2)10-16-39)46-27-29-48(59-46)54(41-21-19-37(20-22-41)50-36(6)55(61)34(4)35(5)56(50)62)49-30-28-47(60-49)53(45-26-24-43(51)58-45)40-17-11-33(3)12-18-40;/h7-18,23-30,37,41H,19-22H2,1-6H3;/q-2;+2/b51-42-,51-43-,52-44-,52-46-,53-45-,53-47-,54-48-,54-49-;.
What are the key properties of zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 874.42 g/mol, XLogP of 12.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,3,5-trimethyl-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10533672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).