2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione

C57H32N2O6 — CID 155228933

IUPAC2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
SMILESC#Cc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(C#C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1
InChIInChI=1S/C57H32N2O6/c1-3-35-13-21-39(22-14-35)58-53(60)47-31-29-43(33-49(47)55(58)62)64-41-25-17-37(18-26-41)57(51-11-7-5-9-45(51)46-10-6-8-12-52(46)57)38-19-27-42(28-20-38)65-44-30-32-48-50(34-44)56(63)59(54(48)61)40-23-15-36(4-2)16-24-40/h1-2,5-34H
InChIKeyDTWUWWPAEJNCBN-UHFFFAOYSA-N
MW840.89 g/mol
LogP11.20
Rot. Bonds8

About 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione

2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione (PubChem CID 155228933) has the molecular formula C57H32N2O6 and a molecular weight of 840.89 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
PubChem CID155228933
Molecular FormulaC57H32N2O6
Molecular Weight840.89 g/mol
Exact Mass840.23
IUPAC Name2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
SMILESC#Cc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(C#C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1
InChIInChI=1S/C57H32N2O6/c1-3-35-13-21-39(22-14-35)58-53(60)47-31-29-43(33-49(47)55(58)62)64-41-25-17-37(18-26-41)57(51-11-7-5-9-45(51)46-10-6-8-12-52(46)57)38-19-27-42(28-20-38)65-44-30-32-48-50(34-44)56(63)59(54(48)61)40-23-15-36(4-2)16-24-40/h1-2,5-34H
InChIKeyDTWUWWPAEJNCBN-UHFFFAOYSA-N
XLogP11.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione (CID 155228933) is 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione is C#Cc1ccc(N2C(=O)c3ccc(Oc4ccc(C5(c6ccc(Oc7ccc8c(c7)C(=O)N(c7ccc(C#C)cc7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is DTWUWWPAEJNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N2O6/c1-3-35-13-21-39(22-14-35)58-53(60)47-31-29-43(33-49(47)55(58)62)64-41-25-17-37(18-26-41)57(51-11-7-5-9-45(51)46-10-6-8-12-52(46)57)38-19-27-42(28-20-38)65-44-30-32-48-50(34-44)56(63)59(54(48)61)40-23-15-36(4-2)16-24-40/h1-2,5-34H.
What are the key properties of 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione?
2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 840.89 g/mol, XLogP of 11.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-5-[4-[9-[4-[2-(4-ethynylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 155228933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).