(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol

C39H15F15N4O2 — CID 135665879

IUPAC(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol
SMILESCO/C(O)=C1/C=C2N=C1/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=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)CC1
InChIInChI=1S/C39H15F15N4O2/c1-60-39(59)9-8-16-10-2-3-11(55-10)17(20-23(40)29(46)35(52)30(47)24(20)41)12-4-5-13(56-12)18(21-25(42)31(48)36(53)32(49)26(21)43)14-6-7-15(57-14)19(38(9)58-16)22-27(44)33(50)37(54)34(51)28(22)45/h2-3,6-8,55,57,59H,4-5H2,1H3/b17-12+,18-14+,19-15-,39-9-
InChIKeyWSIRYJRCMXGNLY-XUTPVHHPSA-N
MW856.54 g/mol
LogP8.75
Rot. Bonds4

About (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol

(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol (PubChem CID 135665879) has the molecular formula C39H15F15N4O2 and a molecular weight of 856.54 g/mol. Its IUPAC name is (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol.

Molecular Properties

Compound Name(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol
PubChem CID135665879
Molecular FormulaC39H15F15N4O2
Molecular Weight856.54 g/mol
Exact Mass856.10
IUPAC Name(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol
SMILESCO/C(O)=C1/C=C2N=C1/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=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)CC1
InChIInChI=1S/C39H15F15N4O2/c1-60-39(59)9-8-16-10-2-3-11(55-10)17(20-23(40)29(46)35(52)30(47)24(20)41)12-4-5-13(56-12)18(21-25(42)31(48)36(53)32(49)26(21)43)14-6-7-15(57-14)19(38(9)58-16)22-27(44)33(50)37(54)34(51)28(22)45/h2-3,6-8,55,57,59H,4-5H2,1H3/b17-12+,18-14+,19-15-,39-9-
InChIKeyWSIRYJRCMXGNLY-XUTPVHHPSA-N
XLogP8.75
TPSA85.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.54
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol?
The IUPAC name of (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol (CID 135665879) is (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol.
What is the SMILES notation for (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol?
The canonical SMILES for (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol is CO/C(O)=C1/C=C2N=C1/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=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)CC1.
What is the InChIKey of (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol?
The InChIKey is WSIRYJRCMXGNLY-XUTPVHHPSA-N. The full InChI is InChI=1S/C39H15F15N4O2/c1-60-39(59)9-8-16-10-2-3-11(55-10)17(20-23(40)29(46)35(52)30(47)24(20)41)12-4-5-13(56-12)18(21-25(42)31(48)36(53)32(49)26(21)43)14-6-7-15(57-14)19(38(9)58-16)22-27(44)33(50)37(54)34(51)28(22)45/h2-3,6-8,55,57,59H,4-5H2,1H3/b17-12+,18-14+,19-15-,39-9-.
What are the key properties of (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol?
(Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol has a molecular weight of 856.54 g/mol, XLogP of 8.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-methoxy-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13,22,24-tetrahydrocorrin-3-ylidene]methanol is sourced from PubChem (CID 135665879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).