2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene

C42H26 — CID 134956115

IUPAC2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene
SMILESC(#Cc1ccccc1-c1ccccc1C1=C(c2ccccc2)c2c1c1ccccc1c1ccccc21)c1ccccc1
InChIInChI=1S/C42H26/c1-3-15-29(16-4-1)27-28-30-17-7-8-20-32(30)33-21-9-12-24-36(33)40-39(31-18-5-2-6-19-31)41-37-25-13-10-22-34(37)35-23-11-14-26-38(35)42(40)41/h1-26H
InChIKeyAUMFPSNTIBTLOY-UHFFFAOYSA-N
MW530.67 g/mol
LogP10.38
Rot. Bonds3

About 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene

2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene (PubChem CID 134956115) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene.

Molecular Properties

Compound Name2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene
PubChem CID134956115
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene
SMILESC(#Cc1ccccc1-c1ccccc1C1=C(c2ccccc2)c2c1c1ccccc1c1ccccc21)c1ccccc1
InChIInChI=1S/C42H26/c1-3-15-29(16-4-1)27-28-30-17-7-8-20-32(30)33-21-9-12-24-36(33)40-39(31-18-5-2-6-19-31)41-37-25-13-10-22-34(37)35-23-11-14-26-38(35)42(40)41/h1-26H
InChIKeyAUMFPSNTIBTLOY-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
CID 139963297
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene
CID 167529964
2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
CID 11588034
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
CID 58729956
2-(2-phenylethynyl)azulene
CID 139039957
2-[2-(2-phenylethynyl)phenyl]tellurophene
CID 163361819

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene?
The IUPAC name of 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene (CID 134956115) is 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene.
What is the SMILES notation for 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene?
The canonical SMILES for 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene is C(#Cc1ccccc1-c1ccccc1C1=C(c2ccccc2)c2c1c1ccccc1c1ccccc21)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene?
The InChIKey is AUMFPSNTIBTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-3-15-29(16-4-1)27-28-30-17-7-8-20-32(30)33-21-9-12-24-36(33)40-39(31-18-5-2-6-19-31)41-37-25-13-10-22-34(37)35-23-11-14-26-38(35)42(40)41/h1-26H.
What are the key properties of 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene?
2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene has a molecular weight of 530.67 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene is sourced from PubChem (CID 134956115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).