5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline

C25H14BrF2N — CID 167713741

IUPAC5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline
SMILESFc1c(/C=C\c2ccc3ncccc3c2Br)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C25H14BrF2N/c26-23-16(10-12-22-20(23)6-3-13-29-22)7-8-17-14-21-18-5-2-1-4-15(18)9-11-19(21)25(28)24(17)27/h1-14H/b8-7-
InChIKeyJOHDXKJABHWPCG-FPLPWBNLSA-N
MW446.29 g/mol
LogP7.75
Rot. Bonds2

About 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline

5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline (PubChem CID 167713741) has the molecular formula C25H14BrF2N and a molecular weight of 446.29 g/mol. Its IUPAC name is 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline.

Molecular Properties

Compound Name5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline
PubChem CID167713741
Molecular FormulaC25H14BrF2N
Molecular Weight446.29 g/mol
Exact Mass445.03
IUPAC Name5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline
SMILESFc1c(/C=C\c2ccc3ncccc3c2Br)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C25H14BrF2N/c26-23-16(10-12-22-20(23)6-3-13-29-22)7-8-17-14-21-18-5-2-1-4-15(18)9-11-19(21)25(28)24(17)27/h1-14H/b8-7-
InChIKeyJOHDXKJABHWPCG-FPLPWBNLSA-N
XLogP7.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline?
The IUPAC name of 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline (CID 167713741) is 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline.
What is the SMILES notation for 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline?
The canonical SMILES for 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline is Fc1c(/C=C\c2ccc3ncccc3c2Br)cc2c(ccc3ccccc32)c1F.
What is the InChIKey of 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline?
The InChIKey is JOHDXKJABHWPCG-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H14BrF2N/c26-23-16(10-12-22-20(23)6-3-13-29-22)7-8-17-14-21-18-5-2-1-4-15(18)9-11-19(21)25(28)24(17)27/h1-14H/b8-7-.
What are the key properties of 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline?
5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline has a molecular weight of 446.29 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(Z)-2-(1,2-difluorophenanthren-3-yl)ethenyl]quinoline is sourced from PubChem (CID 167713741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).