(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol

C40H13F15N4O3 — CID 135597855

IUPAC(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol
SMILESO/C=C1\C2=NC(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)C5=NC2=C/C5=C\O)C=C4)CC3)/C1=C/O
InChIInChI=1S/C40H13F15N4O3/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46/h1,3,5-8,60-62H,2,4H2/b9-6+,10-7-,11-8+,17-13+,18-14-,40-19+
InChIKeyMYHAMSHMLMXMFC-MJSYECSCSA-N
MW882.54 g/mol
LogP10.68
Rot. Bonds3

About (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol

(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol (PubChem CID 135597855) has the molecular formula C40H13F15N4O3 and a molecular weight of 882.54 g/mol. Its IUPAC name is (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol.

Molecular Properties

Compound Name(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol
PubChem CID135597855
Molecular FormulaC40H13F15N4O3
Molecular Weight882.54 g/mol
Exact Mass882.07
IUPAC Name(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol
SMILESO/C=C1\C2=NC(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)C5=NC2=C/C5=C\O)C=C4)CC3)/C1=C/O
InChIInChI=1S/C40H13F15N4O3/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46/h1,3,5-8,60-62H,2,4H2/b9-6+,10-7-,11-8+,17-13+,18-14-,40-19+
InChIKeyMYHAMSHMLMXMFC-MJSYECSCSA-N
XLogP10.68
TPSA110.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.54
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol?
The IUPAC name of (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) is (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol.
What is the SMILES notation for (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol?
The canonical SMILES for (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol is O/C=C1\C2=NC(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)C5=NC2=C/C5=C\O)C=C4)CC3)/C1=C/O.
What is the InChIKey of (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol?
The InChIKey is MYHAMSHMLMXMFC-MJSYECSCSA-N. The full InChI is InChI=1S/C40H13F15N4O3/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46/h1,3,5-8,60-62H,2,4H2/b9-6+,10-7-,11-8+,17-13+,18-14-,40-19+.
What are the key properties of (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol?
(E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol has a molecular weight of 882.54 g/mol, XLogP of 10.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(17E,18Z)-17,18-bis(hydroxymethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanol is sourced from PubChem (CID 135597855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).