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

C54H39Br2F3N4O2Zn — CID 10701320

IUPACzinc 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H39Br2F3N4O2.Zn/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33;/h4-15,20-27,34-35H,16-19H2,1-3H3;/q-2;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyUDHRJCRKLOBEFZ-RUNSENEXSA-N
MW1058.12 g/mol
LogP14.12
Rot. Bonds5

About zinc 2,3-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10701320) has the molecular formula C54H39Br2F3N4O2Zn and a molecular weight of 1058.12 g/mol. Its IUPAC name is zinc 2,3-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10701320
Molecular FormulaC54H39Br2F3N4O2Zn
Molecular Weight1058.12 g/mol
Exact Mass1054.07
IUPAC Namezinc 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H39Br2F3N4O2.Zn/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33;/h4-15,20-27,34-35H,16-19H2,1-3H3;/q-2;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;
InChIKeyUDHRJCRKLOBEFZ-RUNSENEXSA-N
XLogP14.12
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.12
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc 2,3-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (CID 10701320) is zinc 2,3-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 2,3-dibromo-5-(trifluoromethyl)-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 UDHRJCRKLOBEFZ-RUNSENEXSA-N. The full InChI is InChI=1S/C54H39Br2F3N4O2.Zn/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33;/h4-15,20-27,34-35H,16-19H2,1-3H3;/q-2;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;.
What are the key properties of zinc 2,3-dibromo-5-(trifluoromethyl)-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-dibromo-5-(trifluoromethyl)-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 1058.12 g/mol, XLogP of 14.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,3-dibromo-5-(trifluoromethyl)-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 10701320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).