gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate

C46H30AuN4O2-2 — CID 162468799

IUPACgold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Au]
InChIInChI=1S/C46H31N4O2.Au/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39;/h2-28H,1H3,(H-,47,48,49,50,51);/q-1;/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyPNZXYLNAXQPAMA-RORYYHOOSA-M
MW867.74 g/mol
LogP10.37
Rot. Bonds5

About gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate

gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate (PubChem CID 162468799) has the molecular formula C46H30AuN4O2-2 and a molecular weight of 867.74 g/mol. Its IUPAC name is gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate.

Molecular Properties

Compound Namegold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
PubChem CID162468799
Molecular FormulaC46H30AuN4O2-2
Molecular Weight867.74 g/mol
Exact Mass867.20
IUPAC Namegold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Au]
InChIInChI=1S/C46H31N4O2.Au/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39;/h2-28H,1H3,(H-,47,48,49,50,51);/q-1;/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyPNZXYLNAXQPAMA-RORYYHOOSA-M
XLogP10.37
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.74
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
CID 16667712
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
CID 11992043
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932

Frequently Asked Questions

What is the IUPAC name of gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate?
The IUPAC name of gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate (CID 162468799) is gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate.
What is the SMILES notation for gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate?
The canonical SMILES for gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Au].
What is the InChIKey of gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate?
The InChIKey is PNZXYLNAXQPAMA-RORYYHOOSA-M. The full InChI is InChI=1S/C46H31N4O2.Au/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39;/h2-28H,1H3,(H-,47,48,49,50,51);/q-1;/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;.
What are the key properties of gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate?
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate has a molecular weight of 867.74 g/mol, XLogP of 10.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate is sourced from PubChem (CID 162468799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).