1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene

C36H22 — CID 139963297

IUPAC1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
SMILESC(#Cc1cccc2c(-c3cccc4c(C#Cc5ccccc5)cccc34)cccc12)c1ccccc1
InChIInChI=1S/C36H22/c1-3-11-27(12-4-1)23-25-29-15-7-19-33-31(29)17-9-21-35(33)36-22-10-18-32-30(16-8-20-34(32)36)26-24-28-13-5-2-6-14-28/h1-22H
InChIKeyHOHWSHHMNZQQSZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP8.46
Rot. Bonds1

About 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene

1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene (PubChem CID 139963297) has the molecular formula C36H22 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene.

Molecular Properties

Compound Name1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
PubChem CID139963297
Molecular FormulaC36H22
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
SMILESC(#Cc1cccc2c(-c3cccc4c(C#Cc5ccccc5)cccc34)cccc12)c1ccccc1
InChIInChI=1S/C36H22/c1-3-11-27(12-4-1)23-25-29-15-7-19-33-31(29)17-9-21-35(33)36-22-10-18-32-30(16-8-20-34(32)36)26-24-28-13-5-2-6-14-28/h1-22H
InChIKeyHOHWSHHMNZQQSZ-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-(2-phenylethynyl)-1H-indole
CID 138972827
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
9-(2-phenylethynyl)phenanthrene
CID 71412367
2-phenyl-1-[2-[2-(2-phenylethynyl)phenyl]phenyl]cyclobuta[l]phenanthrene
CID 134956115
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
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-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene?
The IUPAC name of 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene (CID 139963297) is 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene.
What is the SMILES notation for 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene?
The canonical SMILES for 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene is C(#Cc1cccc2c(-c3cccc4c(C#Cc5ccccc5)cccc34)cccc12)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene?
The InChIKey is HOHWSHHMNZQQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22/c1-3-11-27(12-4-1)23-25-29-15-7-19-33-31(29)17-9-21-35(33)36-22-10-18-32-30(16-8-20-34(32)36)26-24-28-13-5-2-6-14-28/h1-22H.
What are the key properties of 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene?
1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene has a molecular weight of 454.57 g/mol, XLogP of 8.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene is sourced from PubChem (CID 139963297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).