benzene;9-ethynylanthracene

C22H16 — CID 161110556

IUPACbenzene;9-ethynylanthracene
SMILESC#Cc1c2ccccc2cc2ccccc12.c1ccccc1
InChIInChI=1S/C16H10.C6H6/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;1-2-4-6-5-3-1/h1,3-11H;1-6H
InChIKeyUJQFQNCVFWHROF-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.66
Rot. Bonds

About benzene;9-ethynylanthracene

benzene;9-ethynylanthracene (PubChem CID 161110556) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is benzene;9-ethynylanthracene.

Molecular Properties

Compound Namebenzene;9-ethynylanthracene
PubChem CID161110556
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namebenzene;9-ethynylanthracene
SMILESC#Cc1c2ccccc2cc2ccccc12.c1ccccc1
InChIInChI=1S/C16H10.C6H6/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;1-2-4-6-5-3-1/h1,3-11H;1-6H
InChIKeyUJQFQNCVFWHROF-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-triethynylnaphthalene
CID 139963288
1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
CID 134958279
1,3-diethynylnaphthalene
CID 139963204
2-chloro-9,10-diethynylanthracene
CID 21113563
2-ethynyl-3-methyl-1-prop-1-enylnaphthalene
CID 123697690
2-ethoxy-1-ethynylnaphthalene
CID 53434223
CID 13203482
CID 13203482
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine
CID 175457415
anthracene;benzene;naphthalene
CID 142706236
anthracene-2,9-dicarbonitrile
CID 22395387
CID 174880137
CID 174880137

Frequently Asked Questions

What is the IUPAC name of benzene;9-ethynylanthracene?
The IUPAC name of benzene;9-ethynylanthracene (CID 161110556) is benzene;9-ethynylanthracene.
What is the SMILES notation for benzene;9-ethynylanthracene?
The canonical SMILES for benzene;9-ethynylanthracene is C#Cc1c2ccccc2cc2ccccc12.c1ccccc1.
What is the InChIKey of benzene;9-ethynylanthracene?
The InChIKey is UJQFQNCVFWHROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C6H6/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;1-2-4-6-5-3-1/h1,3-11H;1-6H.
What are the key properties of benzene;9-ethynylanthracene?
benzene;9-ethynylanthracene has a molecular weight of 280.37 g/mol, XLogP of 5.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;9-ethynylanthracene is sourced from PubChem (CID 161110556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).