9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene

C26H19Br — CID 174521643

IUPAC9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene
SMILESBrCCc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H19Br/c27-16-15-19-14-13-18-7-1-4-10-22(18)26(19)25-17-20-8-2-3-9-21(20)23-11-5-6-12-24(23)25/h1-14,17H,15-16H2
InChIKeyWDOKLMTXKKEOMH-UHFFFAOYSA-N
MW411.34 g/mol
LogP7.75
Rot. Bonds3

About 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene

9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene (PubChem CID 174521643) has the molecular formula C26H19Br and a molecular weight of 411.34 g/mol. Its IUPAC name is 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene.

Molecular Properties

Compound Name9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene
PubChem CID174521643
Molecular FormulaC26H19Br
Molecular Weight411.34 g/mol
Exact Mass410.07
IUPAC Name9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene
SMILESBrCCc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C26H19Br/c27-16-15-19-14-13-18-7-1-4-10-22(18)26(19)25-17-20-8-2-3-9-21(20)23-11-5-6-12-24(23)25/h1-14,17H,15-16H2
InChIKeyWDOKLMTXKKEOMH-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
1-(2-bromoethyl)naphthalene;hydrofluoride
CID 174588408
9-naphthalen-1-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene
CID 140825341
2-(1-naphthalen-1-ylnaphthalen-2-yl)ethanol
CID 101270309
2-[1-[2-(2-hydroxyethyl)naphthalen-1-yl]naphthalen-2-yl]ethanol
CID 10405122
2-propyl-1-(2-propylnaphthalen-1-yl)naphthalene
CID 59336410
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
9-naphthalen-1-ylphenanthrene
CID 20606742
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene?
The IUPAC name of 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene (CID 174521643) is 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene.
What is the SMILES notation for 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene?
The canonical SMILES for 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene is BrCCc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene?
The InChIKey is WDOKLMTXKKEOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br/c27-16-15-19-14-13-18-7-1-4-10-22(18)26(19)25-17-20-8-2-3-9-21(20)23-11-5-6-12-24(23)25/h1-14,17H,15-16H2.
What are the key properties of 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene?
9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene has a molecular weight of 411.34 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-bromoethyl)naphthalen-1-yl]phenanthrene is sourced from PubChem (CID 174521643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).