zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide

C38H31BrN4O2Zn — CID 56651772

IUPACzinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
SMILESCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(Br)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C38H31BrN4O2.Zn/c1-4-5-12-27-28-13-15-30(40-28)36(23-8-6-10-25(21-23)44-2)32-17-19-34(42-32)38(39)35-20-18-33(43-35)37(31-16-14-29(27)41-31)24-9-7-11-26(22-24)45-3;/h6-11,13-22H,4-5,12H2,1-3H3;/q-2;+2/b28-27-,29-27-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+;
InChIKeyYDDOQTDREVXZDF-MLEZPWQSSA-N
MW720.99 g/mol
LogP9.37
Rot. Bonds7

About zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide

zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide (PubChem CID 56651772) has the molecular formula C38H31BrN4O2Zn and a molecular weight of 720.99 g/mol. Its IUPAC name is zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
PubChem CID56651772
Molecular FormulaC38H31BrN4O2Zn
Molecular Weight720.99 g/mol
Exact Mass718.09
IUPAC Namezinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
SMILESCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(Br)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C38H31BrN4O2.Zn/c1-4-5-12-27-28-13-15-30(40-28)36(23-8-6-10-25(21-23)44-2)32-17-19-34(42-32)38(39)35-20-18-33(43-35)37(31-16-14-29(27)41-31)24-9-7-11-26(22-24)45-3;/h6-11,13-22H,4-5,12H2,1-3H3;/q-2;+2/b28-27-,29-27-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+;
InChIKeyYDDOQTDREVXZDF-MLEZPWQSSA-N
XLogP9.37
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dizinc;5-butyl-15-[15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 71746166
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
dizinc;5-[3-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]phenyl]-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diide
CID 22835449
zinc 5,15-bis[(E)-2-diethoxyphosphorylethenyl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 56654860
zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15970558
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
zinc 5,10,15-triiodo-20-nonylporphyrin-22,24-diide
CID 58774140
chlorocobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 155720992
[4-(3-methoxyphenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005048
copper 2-[carboxymethyl-[3-[10,15,20-tris[3-[bis(carboxymethyl)carbamoyloxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]carbonylamino]acetic acid
CID 74892811

Frequently Asked Questions

What is the IUPAC name of zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide (CID 56651772) is zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide is CCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(Br)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide?
The InChIKey is YDDOQTDREVXZDF-MLEZPWQSSA-N. The full InChI is InChI=1S/C38H31BrN4O2.Zn/c1-4-5-12-27-28-13-15-30(40-28)36(23-8-6-10-25(21-23)44-2)32-17-19-34(42-32)38(39)35-20-18-33(43-35)37(31-16-14-29(27)41-31)24-9-7-11-26(22-24)45-3;/h6-11,13-22H,4-5,12H2,1-3H3;/q-2;+2/b28-27-,29-27-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+;.
What are the key properties of zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide?
zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide has a molecular weight of 720.99 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 56651772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).