9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane

C26H25Br — CID 123337714

IUPAC9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane
SMILESBrc1ccccc1C#Cc1cc2ccccc2c2ccccc12.CC.CC
InChIInChI=1S/C22H13Br.2C2H6/c23-22-12-6-2-7-16(22)13-14-18-15-17-8-1-3-9-19(17)21-11-5-4-10-20(18)21;2*1-2/h1-12,15H;2*1-2H3
InChIKeyPUIKWABQDISDFH-UHFFFAOYSA-N
MW417.39 g/mol
LogP8.21
Rot. Bonds

About 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane

9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane (PubChem CID 123337714) has the molecular formula C26H25Br and a molecular weight of 417.39 g/mol. Its IUPAC name is 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane.

Molecular Properties

Compound Name9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane
PubChem CID123337714
Molecular FormulaC26H25Br
Molecular Weight417.39 g/mol
Exact Mass416.11
IUPAC Name9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane
SMILESBrc1ccccc1C#Cc1cc2ccccc2c2ccccc12.CC.CC
InChIInChI=1S/C22H13Br.2C2H6/c23-22-12-6-2-7-16(22)13-14-18-15-17-8-1-3-9-19(17)21-11-5-4-10-20(18)21;2*1-2/h1-12,15H;2*1-2H3
InChIKeyPUIKWABQDISDFH-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylethynyl)phenanthrene
CID 71412367
1-bromo-2-(2-bromoethynyl)benzene
CID 11470945
9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
CID 102411203
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
1-bromo-2-(3-bromoprop-1-ynyl)benzene
CID 19973052
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
4-phenanthren-9-ylbut-3-ynamide
CID 170474048
ethane;methane;9-methylphenanthrene
CID 144916914
ethane;methane;9-methylphenanthrene
CID 169171289
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
CID 90180445
2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene
CID 164518667
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane?
The IUPAC name of 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane (CID 123337714) is 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane.
What is the SMILES notation for 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane?
The canonical SMILES for 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane is Brc1ccccc1C#Cc1cc2ccccc2c2ccccc12.CC.CC.
What is the InChIKey of 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane?
The InChIKey is PUIKWABQDISDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br.2C2H6/c23-22-12-6-2-7-16(22)13-14-18-15-17-8-1-3-9-19(17)21-11-5-4-10-20(18)21;2*1-2/h1-12,15H;2*1-2H3.
What are the key properties of 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane?
9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane has a molecular weight of 417.39 g/mol, XLogP of 8.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane is sourced from PubChem (CID 123337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).