2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C35H16F6N2O4 — CID 13431775

IUPAC2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESC#Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H16F6N2O4/c1-3-19-7-5-9-23(15-19)42-29(44)25-13-11-21(17-27(25)31(42)46)33(34(36,37)38,35(39,40)41)22-12-14-26-28(18-22)32(47)43(30(26)45)24-10-6-8-20(4-2)16-24/h1-2,5-18H
InChIKeyUWOQGJIGHJJIKW-UHFFFAOYSA-N
MW642.51 g/mol
LogP6.66
Rot. Bonds4

About 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 13431775) has the molecular formula C35H16F6N2O4 and a molecular weight of 642.51 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID13431775
Molecular FormulaC35H16F6N2O4
Molecular Weight642.51 g/mol
Exact Mass642.10
IUPAC Name2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESC#Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H16F6N2O4/c1-3-19-7-5-9-23(15-19)42-29(44)25-13-11-21(17-27(25)31(42)46)33(34(36,37)38,35(39,40)41)22-12-14-26-28(18-22)32(47)43(30(26)45)24-10-6-8-20(4-2)16-24/h1-2,5-18H
InChIKeyUWOQGJIGHJJIKW-UHFFFAOYSA-N
XLogP6.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.51
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 13431775) is 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is C#Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is UWOQGJIGHJJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16F6N2O4/c1-3-19-7-5-9-23(15-19)42-29(44)25-13-11-21(17-27(25)31(42)46)33(34(36,37)38,35(39,40)41)22-12-14-26-28(18-22)32(47)43(30(26)45)24-10-6-8-20(4-2)16-24/h1-2,5-18H.
What are the key properties of 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 642.51 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 13431775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).