2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene

C26H21Br — CID 156761539

IUPAC2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc(C#Cc2ccc3c(ccc4cc(Br)ccc43)c2)cc1
InChIInChI=1S/C26H21Br/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-15-25-22(17-21)12-13-23-18-24(27)14-16-26(23)25/h5-8,11-18H,2-4H2,1H3
InChIKeySGDLKJLKAPWVRB-UHFFFAOYSA-N
MW413.36 g/mol
LogP7.50
Rot. Bonds3

About 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene

2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene (PubChem CID 156761539) has the molecular formula C26H21Br and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene.

Molecular Properties

Compound Name2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
PubChem CID156761539
Molecular FormulaC26H21Br
Molecular Weight413.36 g/mol
Exact Mass412.08
IUPAC Name2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc(C#Cc2ccc3c(ccc4cc(Br)ccc43)c2)cc1
InChIInChI=1S/C26H21Br/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-15-25-22(17-21)12-13-23-18-24(27)14-16-26(23)25/h5-8,11-18H,2-4H2,1H3
InChIKeySGDLKJLKAPWVRB-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 57.50
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

2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene?
The IUPAC name of 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene (CID 156761539) is 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene.
What is the SMILES notation for 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene?
The canonical SMILES for 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene is CCCCc1ccc(C#Cc2ccc3c(ccc4cc(Br)ccc43)c2)cc1.
What is the InChIKey of 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene?
The InChIKey is SGDLKJLKAPWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-15-25-22(17-21)12-13-23-18-24(27)14-16-26(23)25/h5-8,11-18H,2-4H2,1H3.
What are the key properties of 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene?
2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene has a molecular weight of 413.36 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene is sourced from PubChem (CID 156761539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).