3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene

C26H15BrF2 — CID 167713734

IUPAC3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene
SMILESFc1c(/C=C\c2ccc3ccccc3c2Br)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C26H15BrF2/c27-24-18(10-9-17-6-2-4-8-21(17)24)11-12-19-15-23-20-7-3-1-5-16(20)13-14-22(23)26(29)25(19)28/h1-15H/b12-11-
InChIKeyDTIBIUPVWKIEMG-QXMHVHEDSA-N
MW445.31 g/mol
LogP8.36
Rot. Bonds2

About 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene

3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene (PubChem CID 167713734) has the molecular formula C26H15BrF2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene.

Molecular Properties

Compound Name3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene
PubChem CID167713734
Molecular FormulaC26H15BrF2
Molecular Weight445.31 g/mol
Exact Mass444.03
IUPAC Name3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene
SMILESFc1c(/C=C\c2ccc3ccccc3c2Br)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C26H15BrF2/c27-24-18(10-9-17-6-2-4-8-21(17)24)11-12-19-15-23-20-7-3-1-5-16(20)13-14-22(23)26(29)25(19)28/h1-15H/b12-11-
InChIKeyDTIBIUPVWKIEMG-QXMHVHEDSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-Bromophenanthrene
CID 11309
9,10-Dibromoanthracene
CID 68226
9-Bromoanthracene
CID 74062
6-Bromobenzo(a)pyrene
CID 30545
1-Bromo-2-(bromomethyl)naphthalene
CID 37828
1-Bromopyrene
CID 159627
7-Bromobenz(a)anthracene
CID 72849
1-Bromo-2-methylnaphthalene
CID 75754
9-Bromo-10-phenyl-anthracene
CID 4155836
9-Bromo-10-methylanthracene
CID 5077898
1,3,6,8-Tetrabromopyrene
CID 67188
Pyrene, 1,6-Dibromo-
CID 176470

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene?
The IUPAC name of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene (CID 167713734) is 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene.
What is the SMILES notation for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene?
The canonical SMILES for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene is Fc1c(/C=C\c2ccc3ccccc3c2Br)cc2c(ccc3ccccc32)c1F.
What is the InChIKey of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene?
The InChIKey is DTIBIUPVWKIEMG-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H15BrF2/c27-24-18(10-9-17-6-2-4-8-21(17)24)11-12-19-15-23-20-7-3-1-5-16(20)13-14-22(23)26(29)25(19)28/h1-15H/b12-11-.
What are the key properties of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene?
3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene has a molecular weight of 445.31 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluorophenanthrene is sourced from PubChem (CID 167713734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).