tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite

C88H84F4N6O9S — CID 160807662

IUPACtris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite
SMILESC.C.C.CSF.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/3C28H23FN2O3.CH3FS.3CH4/c3*29-22-7-9-23(10-8-22)31-25-13-21-15-30-14-20(21)12-24(25)26(27(31)19-2-1-11-34-16-19)17-3-5-18(6-4-17)28(32)33;1-3-2;;;/h3*3-10,12-13,15,19H,1-2,11,14,16H2,(H,32,33);1H3;3*1H4
InChIKeySDXBFCGKTVKBBE-UHFFFAOYSA-N
MW1477.73 g/mol
LogP21.03
Rot. Bonds12

About tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite

tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite (PubChem CID 160807662) has the molecular formula C88H84F4N6O9S and a molecular weight of 1477.73 g/mol. Its IUPAC name is tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite.

Molecular Properties

Compound Nametris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite
PubChem CID160807662
Molecular FormulaC88H84F4N6O9S
Molecular Weight1477.73 g/mol
Exact Mass1476.60
IUPAC Nametris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite
SMILESC.C.C.CSF.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/3C28H23FN2O3.CH3FS.3CH4/c3*29-22-7-9-23(10-8-22)31-25-13-21-15-30-14-20(21)12-24(25)26(27(31)19-2-1-11-34-16-19)17-3-5-18(6-4-17)28(32)33;1-3-2;;;/h3*3-10,12-13,15,19H,1-2,11,14,16H2,(H,32,33);1H3;3*1H4
InChIKeySDXBFCGKTVKBBE-UHFFFAOYSA-N
XLogP21.03
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.73
LogP ≤ 521.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite?
The IUPAC name of tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite (CID 160807662) is tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite.
What is the SMILES notation for tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite?
The canonical SMILES for tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite is C.C.C.CSF.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.
What is the InChIKey of tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite?
The InChIKey is SDXBFCGKTVKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H23FN2O3.CH3FS.3CH4/c3*29-22-7-9-23(10-8-22)31-25-13-21-15-30-14-20(21)12-24(25)26(27(31)19-2-1-11-34-16-19)17-3-5-18(6-4-17)28(32)33;1-3-2;;;/h3*3-10,12-13,15,19H,1-2,11,14,16H2,(H,32,33);1H3;3*1H4.
What are the key properties of tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite?
tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite has a molecular weight of 1477.73 g/mol, XLogP of 21.03, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid);methane;methyl thiohypofluorite is sourced from PubChem (CID 160807662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).