5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione

C45H24N2O4 — CID 155220077

IUPAC5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C#C)cc6C5=O)cc4)c4ccccc4-c4ccccc43)cc1)C2=O
InChIInChI=1S/C45H24N2O4/c1-3-27-13-23-35-37(25-27)43(50)46(41(35)48)31-19-15-29(16-20-31)45(39-11-7-5-9-33(39)34-10-6-8-12-40(34)45)30-17-21-32(22-18-30)47-42(49)36-24-14-28(4-2)26-38(36)44(47)51/h1-2,5-26H
InChIKeyUAHIFCMAIKGLTR-UHFFFAOYSA-N
MW656.70 g/mol
LogP7.61
Rot. Bonds4

About 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione

5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (PubChem CID 155220077) has the molecular formula C45H24N2O4 and a molecular weight of 656.70 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
PubChem CID155220077
Molecular FormulaC45H24N2O4
Molecular Weight656.70 g/mol
Exact Mass656.17
IUPAC Name5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C#C)cc6C5=O)cc4)c4ccccc4-c4ccccc43)cc1)C2=O
InChIInChI=1S/C45H24N2O4/c1-3-27-13-23-35-37(25-27)43(50)46(41(35)48)31-19-15-29(16-20-31)45(39-11-7-5-9-33(39)34-10-6-8-12-40(34)45)30-17-21-32(22-18-30)47-42(49)36-24-14-28(4-2)26-38(36)44(47)51/h1-2,5-26H
InChIKeyUAHIFCMAIKGLTR-UHFFFAOYSA-N
XLogP7.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 57.61
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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Related Compounds

2-[4-[9-[4-(1,5-dihydroxy-3-oxo-1H-isoindol-2-yl)phenyl]fluoren-9-yl]phenyl]-5-hydroxyisoindole-1,3-dione
CID 122525476
5-ethynyl-2-(3-ethynylphenyl)isoindole-1,3-dione
CID 71428654
5-[4-[9-[4-[1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-(4-prop-2-enoxyphenyl)isoindole-1,3-dione
CID 170198873
benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 159881016
2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione
CID 90139758
2-[4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[9-[4-[2-[4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione
CID 171048409
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-methyl-5-[4-[2-[4-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58823050
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
5-ethynyl-2-methylisoindole-1,3-dione;toluene
CID 91598252
2-[4-(dimethylamino)phenyl]-5-[2-[2-[4-[9-[4-(dimethylamino)phenyl]fluoren-9-yl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 18737334
1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea
CID 59572124

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione (CID 155220077) is 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is C#Cc1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C#C)cc6C5=O)cc4)c4ccccc4-c4ccccc43)cc1)C2=O.
What is the InChIKey of 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
The InChIKey is UAHIFCMAIKGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N2O4/c1-3-27-13-23-35-37(25-27)43(50)46(41(35)48)31-19-15-29(16-20-31)45(39-11-7-5-9-33(39)34-10-6-8-12-40(34)45)30-17-21-32(22-18-30)47-42(49)36-24-14-28(4-2)26-38(36)44(47)51/h1-2,5-26H.
What are the key properties of 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione?
5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione has a molecular weight of 656.70 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[9-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]fluoren-9-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 155220077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).