5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin

C34H20F3N7 — CID 162673333

IUPAC5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(-c2c3nc(c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc2[nH]4)C=C3)ccn1
InChIInChI=1S/C34H20F3N7/c35-29-15-18(9-12-38-29)32-23-3-1-21(41-23)22-2-4-24(42-22)33(19-10-13-39-30(36)16-19)26-6-8-28(44-26)34(27-7-5-25(32)43-27)20-11-14-40-31(37)17-20/h1-17,41,43-44H/b22-21-,32-23-,32-25-,33-24-,33-26-,34-27-,34-28-
InChIKeyUEQUBSQCJAJNRH-BKFGIQNASA-N
MW583.58 g/mol
LogP8.30
Rot. Bonds3

About 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin (PubChem CID 162673333) has the molecular formula C34H20F3N7 and a molecular weight of 583.58 g/mol. Its IUPAC name is 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin
PubChem CID162673333
Molecular FormulaC34H20F3N7
Molecular Weight583.58 g/mol
Exact Mass583.17
IUPAC Name5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(-c2c3nc(c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc2[nH]4)C=C3)ccn1
InChIInChI=1S/C34H20F3N7/c35-29-15-18(9-12-38-29)32-23-3-1-21(41-23)22-2-4-24(42-22)33(19-10-13-39-30(36)16-19)26-6-8-28(44-26)34(27-7-5-25(32)43-27)20-11-14-40-31(37)17-20/h1-17,41,43-44H/b22-21-,32-23-,32-25-,33-24-,33-26-,34-27-,34-28-
InChIKeyUEQUBSQCJAJNRH-BKFGIQNASA-N
XLogP8.30
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin (CID 162673333) is 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin is Fc1cc(-c2c3nc(c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc([nH]4)c(-c4ccnc(F)c4)c4ccc2[nH]4)C=C3)ccn1.
What is the InChIKey of 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin?
The InChIKey is UEQUBSQCJAJNRH-BKFGIQNASA-N. The full InChI is InChI=1S/C34H20F3N7/c35-29-15-18(9-12-38-29)32-23-3-1-21(41-23)22-2-4-24(42-22)33(19-10-13-39-30(36)16-19)26-6-8-28(44-26)34(27-7-5-25(32)43-27)20-11-14-40-31(37)17-20/h1-17,41,43-44H/b22-21-,32-23-,32-25-,33-24-,33-26-,34-27-,34-28-.
What are the key properties of 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin has a molecular weight of 583.58 g/mol, XLogP of 8.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2-fluoro-4-pyridinyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162673333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).