zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione

C52H42N4O2Zn — CID 10629274

IUPACzinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC(c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)=C(C(C)(C)C)C(=O)C1=O.[Zn+2]
InChIInChI=1S/C52H44N4O2.Zn/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41;/h7-30H,1-6H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyFJQFOCOJXYMUJE-RUNSENEXSA-L
MW820.32 g/mol
LogP11.84
Rot. Bonds4

About zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione

zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10629274) has the molecular formula C52H42N4O2Zn and a molecular weight of 820.32 g/mol. Its IUPAC name is zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Namezinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID10629274
Molecular FormulaC52H42N4O2Zn
Molecular Weight820.32 g/mol
Exact Mass818.26
IUPAC Namezinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=CC(c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)=C(C(C)(C)C)C(=O)C1=O.[Zn+2]
InChIInChI=1S/C52H44N4O2.Zn/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41;/h7-30H,1-6H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyFJQFOCOJXYMUJE-RUNSENEXSA-L
XLogP11.84
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.32
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione (CID 10629274) is zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione is CC(C)(C)C1=CC(c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)=C(C(C)(C)C)C(=O)C1=O.[Zn+2].
What is the InChIKey of zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is FJQFOCOJXYMUJE-RUNSENEXSA-L. The full InChI is InChI=1S/C52H44N4O2.Zn/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41;/h7-30H,1-6H3,(H2,53,54,55,56,57,58);/q;+2/p-2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;.
What are the key properties of zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione?
zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 820.32 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10629274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).