4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole

C27H18F2N2 — CID 66766272

IUPAC4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole
SMILESFc1cccc(C=Cc2ccc3[nH]c4nccc(C=Cc5cccc(F)c5)c4c3c2)c1
InChIInChI=1S/C27H18F2N2/c28-22-5-1-3-18(15-22)7-8-20-10-12-25-24(17-20)26-21(13-14-30-27(26)31-25)11-9-19-4-2-6-23(29)16-19/h1-17H,(H,30,31)
InChIKeyXCYIHDLUFBGUAA-UHFFFAOYSA-N
MW408.45 g/mol
LogP7.34
Rot. Bonds4

About 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole

4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole (PubChem CID 66766272) has the molecular formula C27H18F2N2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole
PubChem CID66766272
Molecular FormulaC27H18F2N2
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole
SMILESFc1cccc(C=Cc2ccc3[nH]c4nccc(C=Cc5cccc(F)c5)c4c3c2)c1
InChIInChI=1S/C27H18F2N2/c28-22-5-1-3-18(15-22)7-8-20-10-12-25-24(17-20)26-21(13-14-30-27(26)31-25)11-9-19-4-2-6-23(29)16-19/h1-17H,(H,30,31)
InChIKeyXCYIHDLUFBGUAA-UHFFFAOYSA-N
XLogP7.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole (CID 66766272) is 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole is Fc1cccc(C=Cc2ccc3[nH]c4nccc(C=Cc5cccc(F)c5)c4c3c2)c1.
What is the InChIKey of 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is XCYIHDLUFBGUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2/c28-22-5-1-3-18(15-22)7-8-20-10-12-25-24(17-20)26-21(13-14-30-27(26)31-25)11-9-19-4-2-6-23(29)16-19/h1-17H,(H,30,31).
What are the key properties of 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole?
4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 408.45 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-(3-fluorophenyl)ethenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 66766272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).