10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin

C36H16F9N5 — CID 162657394

IUPAC10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(-c2c3ccc([nH]3)c(-c3c(F)c(F)cc(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)ccn1
InChIInChI=1S/C36H16F9N5/c37-15-12-16(38)34(43)31(33(15)42)29-23-3-1-19(47-23)20-2-4-24(48-20)30(32-35(44)17(39)13-18(40)36(32)45)26-8-6-22(50-26)28(21-5-7-25(29)49-21)14-9-10-46-27(41)11-14/h1-13,47,49-50H/b20-19-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+
InChIKeyBFGHUHVSMLSPSP-HGLVBMGHSA-N
MW689.54 g/mol
LogP10.34
Rot. Bonds3

About 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin

10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162657394) has the molecular formula C36H16F9N5 and a molecular weight of 689.54 g/mol. Its IUPAC name is 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162657394
Molecular FormulaC36H16F9N5
Molecular Weight689.54 g/mol
Exact Mass689.13
IUPAC Name10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(-c2c3ccc([nH]3)c(-c3c(F)c(F)cc(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)ccn1
InChIInChI=1S/C36H16F9N5/c37-15-12-16(38)34(43)31(33(15)42)29-23-3-1-19(47-23)20-2-4-24(48-20)30(32-35(44)17(39)13-18(40)36(32)45)26-8-6-22(50-26)28(21-5-7-25(29)49-21)14-9-10-46-27(41)11-14/h1-13,47,49-50H/b20-19-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+
InChIKeyBFGHUHVSMLSPSP-HGLVBMGHSA-N
XLogP10.34
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.54
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (CID 162657394) is 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(-c2c3ccc([nH]3)c(-c3c(F)c(F)cc(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)ccn1.
What is the InChIKey of 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is BFGHUHVSMLSPSP-HGLVBMGHSA-N. The full InChI is InChI=1S/C36H16F9N5/c37-15-12-16(38)34(43)31(33(15)42)29-23-3-1-19(47-23)20-2-4-24(48-20)30(32-35(44)17(39)13-18(40)36(32)45)26-8-6-22(50-26)28(21-5-7-25(29)49-21)14-9-10-46-27(41)11-14/h1-13,47,49-50H/b20-19-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+.
What are the key properties of 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 689.54 g/mol, XLogP of 10.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluoro-4-pyridinyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162657394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).