3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene

C27H17BrF2O — CID 167713740

IUPAC3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(F)c(F)c(/C=C\c4ccc5ccccc5c4Br)cc32)c1
InChIInChI=1S/C27H17BrF2O/c1-31-20-11-13-21-18(14-20)10-12-23-24(21)15-19(26(29)27(23)30)9-8-17-7-6-16-4-2-3-5-22(16)25(17)28/h2-15H,1H3/b9-8-
InChIKeyCOCVFKMOZADAPT-HJWRWDBZSA-N
MW475.33 g/mol
LogP8.37
Rot. Bonds3

About 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene

3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene (PubChem CID 167713740) has the molecular formula C27H17BrF2O and a molecular weight of 475.33 g/mol. Its IUPAC name is 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene.

Molecular Properties

Compound Name3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
PubChem CID167713740
Molecular FormulaC27H17BrF2O
Molecular Weight475.33 g/mol
Exact Mass474.04
IUPAC Name3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(F)c(F)c(/C=C\c4ccc5ccccc5c4Br)cc32)c1
InChIInChI=1S/C27H17BrF2O/c1-31-20-11-13-21-18(14-20)10-12-23-24(21)15-19(26(29)27(23)30)9-8-17-7-6-16-4-2-3-5-22(16)25(17)28/h2-15H,1H3/b9-8-
InChIKeyCOCVFKMOZADAPT-HJWRWDBZSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.33
LogP ≤ 58.37
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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Related Compounds

(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthyl
CID 394170
3,6,11,14-Tetramethoxydibenzo(g,p)chrysene
CID 43237
2-Methoxy-6-[3-methoxy-5-(6-methoxy-2-naphthyl)phenyl]naphthalene
CID 59443492
1-Bromo-6-methoxynaphthalene
CID 288221
6-Methoxy-1,2,3,4-tetraphenylnaphthalene
CID 3489756
7-Bromo-1-(7-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 10743041
1-(4-Methoxyphenyl)pyrene
CID 10902911
6-Methoxy-2-methyltriphenylene
CID 118912123
3,6-Dimethoxy-9,10-bis(4-methoxyphenyl)phenanthrene
CID 148873
2-(4-Fluorophenyl)-6-methoxynaphthalene
CID 26597800
3-Methoxy-7,12-dimethylbenz(a)anthracene
CID 125247
2-Methoxy-7,12-dimethylbenz(a)anthracene
CID 125248

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The IUPAC name of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene (CID 167713740) is 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene.
What is the SMILES notation for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The canonical SMILES for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene is COc1ccc2c(ccc3c(F)c(F)c(/C=C\c4ccc5ccccc5c4Br)cc32)c1.
What is the InChIKey of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The InChIKey is COCVFKMOZADAPT-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H17BrF2O/c1-31-20-11-13-21-18(14-20)10-12-23-24(21)15-19(26(29)27(23)30)9-8-17-7-6-16-4-2-3-5-22(16)25(17)28/h2-15H,1H3/b9-8-.
What are the key properties of 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene has a molecular weight of 475.33 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(1-bromonaphthalen-2-yl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene is sourced from PubChem (CID 167713740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).