(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol

C39H13F15N4O2 — CID 135889780

IUPAC(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol
SMILESO/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c([nH]1)=C(\c1c(F)c(F)c(F)c(F)c1F)C1=NC2=C/C1=C\O
InChIInChI=1S/C39H13F15N4O2/c40-23-20(24(41)30(47)35(52)29(23)46)17-11-1-3-13(55-11)18(21-25(42)31(48)36(53)32(49)26(21)43)38-9(7-59)5-15(57-38)16-6-10(8-60)39(58-16)19(14-4-2-12(17)56-14)22-27(44)33(50)37(54)34(51)28(22)45/h1,3,5-8,55,59-60H,2,4H2/b9-7+,10-8+,17-11+,18-13-,19-14-
InChIKeyCRWNJHNBWXBBAR-DIUQAWHOSA-N
MW854.53 g/mol
LogP8.72
Rot. Bonds3

About (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol

(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol (PubChem CID 135889780) has the molecular formula C39H13F15N4O2 and a molecular weight of 854.53 g/mol. Its IUPAC name is (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol.

Molecular Properties

Compound Name(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol
PubChem CID135889780
Molecular FormulaC39H13F15N4O2
Molecular Weight854.53 g/mol
Exact Mass854.08
IUPAC Name(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol
SMILESO/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c([nH]1)=C(\c1c(F)c(F)c(F)c(F)c1F)C1=NC2=C/C1=C\O
InChIInChI=1S/C39H13F15N4O2/c40-23-20(24(41)30(47)35(52)29(23)46)17-11-1-3-13(55-11)18(21-25(42)31(48)36(53)32(49)26(21)43)38-9(7-59)5-15(57-38)16-6-10(8-60)39(58-16)19(14-4-2-12(17)56-14)22-27(44)33(50)37(54)34(51)28(22)45/h1,3,5-8,55,59-60H,2,4H2/b9-7+,10-8+,17-11+,18-13-,19-14-
InChIKeyCRWNJHNBWXBBAR-DIUQAWHOSA-N
XLogP8.72
TPSA93.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.53
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol
CID 135597855
(E)-[(17Z)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol
CID 135734344
(E)-[(17E,18E)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol
CID 135951012
(Z)-(5,10,15,20-tetraphenyl-24H-porphyrin-2-ylidene)methanol
CID 135693179

Frequently Asked Questions

What is the IUPAC name of (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol?
The IUPAC name of (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol (CID 135889780) is (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol.
What is the SMILES notation for (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol?
The canonical SMILES for (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol is O/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c([nH]1)=C(\c1c(F)c(F)c(F)c(F)c1F)C1=NC2=C/C1=C\O.
What is the InChIKey of (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol?
The InChIKey is CRWNJHNBWXBBAR-DIUQAWHOSA-N. The full InChI is InChI=1S/C39H13F15N4O2/c40-23-20(24(41)30(47)35(52)29(23)46)17-11-1-3-13(55-11)18(21-25(42)31(48)36(53)32(49)26(21)43)38-9(7-59)5-15(57-38)16-6-10(8-60)39(58-16)19(14-4-2-12(17)56-14)22-27(44)33(50)37(54)34(51)28(22)45/h1,3,5-8,55,59-60H,2,4H2/b9-7+,10-8+,17-11+,18-13-,19-14-.
What are the key properties of (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol?
(E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol has a molecular weight of 854.53 g/mol, XLogP of 8.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(17E)-17-(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-8,23-dihydro-7H-corrin-3-ylidene]methanol is sourced from PubChem (CID 135889780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).