2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene

C40H28 — CID 161193415

IUPAC2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
SMILESCC#Cc1c2ccccc2c(C#CC)c2ccccc12.CC#Cc1ccc2cc3cc(C#CC)ccc3cc2c1
InChIInChI=1S/2C20H14/c1-3-9-15-17-11-5-7-13-19(17)16(10-4-2)20-14-8-6-12-18(15)20;1-3-5-15-7-9-17-14-20-12-16(6-4-2)8-10-18(20)13-19(17)11-15/h5-8,11-14H,1-2H3;7-14H,1-2H3
InChIKeyUUAGFJCGLSDXQW-UHFFFAOYSA-N
MW508.66 g/mol
LogP9.47
Rot. Bonds

About 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene

2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene (PubChem CID 161193415) has the molecular formula C40H28 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene.

Molecular Properties

Compound Name2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
PubChem CID161193415
Molecular FormulaC40H28
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
SMILESCC#Cc1c2ccccc2c(C#CC)c2ccccc12.CC#Cc1ccc2cc3cc(C#CC)ccc3cc2c1
InChIInChI=1S/2C20H14/c1-3-9-15-17-11-5-7-13-19(17)16(10-4-2)20-14-8-6-12-18(15)20;1-3-5-15-7-9-17-14-20-12-16(6-4-2)8-10-18(20)13-19(17)11-15/h5-8,11-14H,1-2H3;7-14H,1-2H3
InChIKeyUUAGFJCGLSDXQW-UHFFFAOYSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 59.47
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'}

Analyze 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene 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

9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
CID 59779458
1,6-bis(prop-1-ynyl)naphthalen-2-ol
CID 90345843
2-(2-phenylethynyl)anthracene
CID 143875510
9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
CID 58730027
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2-methyl-9-penta-1,3-diynylpentacene
CID 159897297
2-prop-1-ynyl-9H-carbazole
CID 170137270
CID 91802378
CID 91802378
2,6-bis(but-1-ynyl)anthracene
CID 58131971

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene?
The IUPAC name of 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene (CID 161193415) is 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene.
What is the SMILES notation for 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene?
The canonical SMILES for 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene is CC#Cc1c2ccccc2c(C#CC)c2ccccc12.CC#Cc1ccc2cc3cc(C#CC)ccc3cc2c1.
What is the InChIKey of 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene?
The InChIKey is UUAGFJCGLSDXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14/c1-3-9-15-17-11-5-7-13-19(17)16(10-4-2)20-14-8-6-12-18(15)20;1-3-5-15-7-9-17-14-20-12-16(6-4-2)8-10-18(20)13-19(17)11-15/h5-8,11-14H,1-2H3;7-14H,1-2H3.
What are the key properties of 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene?
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene has a molecular weight of 508.66 g/mol, XLogP of 9.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene is sourced from PubChem (CID 161193415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).