4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid

C45H33I2N7O2 — CID 91102476

IUPAC4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1ccnc(C2=C3C=CC(=N3)C(c3cc(C)ccn3)=c3ccc([nH]3)=C(c3cc(C)ccn3)c3ccc([nH]3)C(I)(c3ccc(C(=O)O)cc3)C3(I)C=CC2=N3)c1
InChIInChI=1S/C45H33I2N7O2/c1-25-15-19-48-36(22-25)40-30-8-9-32(51-30)41(37-23-26(2)16-20-49-37)34-12-13-39(53-34)45(47,29-6-4-28(5-7-29)43(55)56)44(46)18-14-35(54-44)42(33-11-10-31(40)52-33)38-24-27(3)17-21-50-38/h4-24,51,53H,1-3H3,(H,55,56)
InChIKeyKKSJWKSYMCWTNH-UHFFFAOYSA-N
MW957.61 g/mol
LogP7.85
Rot. Bonds5

About 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid

4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 91102476) has the molecular formula C45H33I2N7O2 and a molecular weight of 957.61 g/mol. Its IUPAC name is 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
PubChem CID91102476
Molecular FormulaC45H33I2N7O2
Molecular Weight957.61 g/mol
Exact Mass957.08
IUPAC Name4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1ccnc(C2=C3C=CC(=N3)C(c3cc(C)ccn3)=c3ccc([nH]3)=C(c3cc(C)ccn3)c3ccc([nH]3)C(I)(c3ccc(C(=O)O)cc3)C3(I)C=CC2=N3)c1
InChIInChI=1S/C45H33I2N7O2/c1-25-15-19-48-36(22-25)40-30-8-9-32(51-30)41(37-23-26(2)16-20-49-37)34-12-13-39(53-34)45(47,29-6-4-28(5-7-29)43(55)56)44(46)18-14-35(54-44)42(33-11-10-31(40)52-33)38-24-27(3)17-21-50-38/h4-24,51,53H,1-3H3,(H,55,56)
InChIKeyKKSJWKSYMCWTNH-UHFFFAOYSA-N
XLogP7.85
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.61
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid (CID 91102476) is 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid is Cc1ccnc(C2=C3C=CC(=N3)C(c3cc(C)ccn3)=c3ccc([nH]3)=C(c3cc(C)ccn3)c3ccc([nH]3)C(I)(c3ccc(C(=O)O)cc3)C3(I)C=CC2=N3)c1.
What is the InChIKey of 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is KKSJWKSYMCWTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33I2N7O2/c1-25-15-19-48-36(22-25)40-30-8-9-32(51-30)41(37-23-26(2)16-20-49-37)34-12-13-39(53-34)45(47,29-6-4-28(5-7-29)43(55)56)44(46)18-14-35(54-44)42(33-11-10-31(40)52-33)38-24-27(3)17-21-50-38/h4-24,51,53H,1-3H3,(H,55,56).
What are the key properties of 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid?
4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 957.61 g/mol, XLogP of 7.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-diiodo-10,15,20-tris(4-methyl-2-pyridinyl)-21,24-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 91102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).