3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene

C28H18 — CID 101205500

IUPAC3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene
SMILES[2H]c1c(C#Cc2ccccc2)cc2ccc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C28H18/c1-3-9-21(10-4-1)15-16-22-19-25-18-17-24-13-7-8-14-26(24)28(25)27(20-22)23-11-5-2-6-12-23/h1-14,17-20H/i20D
InChIKeyAKVZXYRXXRTRNT-YVHRXSIGSA-N
MW355.46 g/mol
LogP7.06
Rot. Bonds1

About 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene

3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene (PubChem CID 101205500) has the molecular formula C28H18 and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene.

Molecular Properties

Compound Name3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene
PubChem CID101205500
Molecular FormulaC28H18
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene
SMILES[2H]c1c(C#Cc2ccccc2)cc2ccc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C28H18/c1-3-9-21(10-4-1)15-16-22-19-25-18-17-24-13-7-8-14-26(24)28(25)27(20-22)23-11-5-2-6-12-23/h1-14,17-20H/i20D
InChIKeyAKVZXYRXXRTRNT-YVHRXSIGSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 57.06
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-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
CID 122229188
2-(2-phenylethynyl)anthracene
CID 143875510
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
1-phenanthren-4-yl-3-(2-phenylphenyl)-2-benzofuran
CID 156553333
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
18-phenylhexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 159461804
12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
CID 177078621
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
CID 168993874
CID 168993874
9-(2-phenylethynyl)phenanthrene
CID 71412367
5,7-diphenylbenzo[c]phenanthrene
CID 123858461

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene?
The IUPAC name of 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene (CID 101205500) is 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene.
What is the SMILES notation for 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene?
The canonical SMILES for 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene is [2H]c1c(C#Cc2ccccc2)cc2ccc3ccccc3c2c1-c1ccccc1.
What is the InChIKey of 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene?
The InChIKey is AKVZXYRXXRTRNT-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H18/c1-3-9-21(10-4-1)15-16-22-19-25-18-17-24-13-7-8-14-26(24)28(25)27(20-22)23-11-5-2-6-12-23/h1-14,17-20H/i20D.
What are the key properties of 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene?
3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene has a molecular weight of 355.46 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene is sourced from PubChem (CID 101205500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).