2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C25H19N — CID 101477132

IUPAC2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESC(#Cc1cc2c3c(c1)cc(-c1ccccc1)n3CCC2)c1ccccc1
InChIInChI=1S/C25H19N/c1-3-8-19(9-4-1)13-14-20-16-22-12-7-15-26-24(18-23(17-20)25(22)26)21-10-5-2-6-11-21/h1-6,8-11,16-18H,7,12,15H2
InChIKeyIZFJRUGAEZNTGL-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.65
Rot. Bonds1

About 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 101477132) has the molecular formula C25H19N and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID101477132
Molecular FormulaC25H19N
Molecular Weight333.43 g/mol
Exact Mass333.15
IUPAC Name2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESC(#Cc1cc2c3c(c1)cc(-c1ccccc1)n3CCC2)c1ccccc1
InChIInChI=1S/C25H19N/c1-3-8-19(9-4-1)13-14-20-16-22-12-7-15-26-24(18-23(17-20)25(22)26)21-10-5-2-6-11-21/h1-6,8-11,16-18H,7,12,15H2
InChIKeyIZFJRUGAEZNTGL-UHFFFAOYSA-N
XLogP5.65
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
CID 102210764
2-(2-phenylethynyl)azulene
CID 139039957
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-(2-phenylethynylsulfonyl)azetidine
CID 58914859
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ylmethanol
CID 117275521
oxophosphanium;2-phenylethynylbenzene
CID 161111354
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
1-nitroso-7-phenyl-3,4-dihydro-2H-quinoline
CID 170911357

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 101477132) is 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is C(#Cc1cc2c3c(c1)cc(-c1ccccc1)n3CCC2)c1ccccc1.
What is the InChIKey of 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is IZFJRUGAEZNTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N/c1-3-8-19(9-4-1)13-14-20-16-22-12-7-15-26-24(18-23(17-20)25(22)26)21-10-5-2-6-11-21/h1-6,8-11,16-18H,7,12,15H2.
What are the key properties of 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 333.43 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 101477132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).