1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene

C32H22O2 — CID 71421350

IUPAC1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
SMILESCOc1ccc(OC)c2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C32H22O2/c1-33-29-21-22-30(34-2)32-28(20-18-24-13-7-4-8-14-24)26-16-10-9-15-25(26)27(31(29)32)19-17-23-11-5-3-6-12-23/h3-16,21-22H,1-2H3
InChIKeyUEXPUIGHURZSFU-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.81
Rot. Bonds2

About 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene

1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene (PubChem CID 71421350) has the molecular formula C32H22O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene.

Molecular Properties

Compound Name1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
PubChem CID71421350
Molecular FormulaC32H22O2
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
SMILESCOc1ccc(OC)c2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C32H22O2/c1-33-29-21-22-30(34-2)32-28(20-18-24-13-7-4-8-14-24)26-16-10-9-15-25(26)27(31(29)32)19-17-23-11-5-3-6-12-23/h3-16,21-22H,1-2H3
InChIKeyUEXPUIGHURZSFU-UHFFFAOYSA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
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-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
CID 139963203
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 102474675
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The IUPAC name of 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene (CID 71421350) is 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene.
What is the SMILES notation for 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The canonical SMILES for 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene is COc1ccc(OC)c2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12.
What is the InChIKey of 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The InChIKey is UEXPUIGHURZSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O2/c1-33-29-21-22-30(34-2)32-28(20-18-24-13-7-4-8-14-24)26-16-10-9-15-25(26)27(31(29)32)19-17-23-11-5-3-6-12-23/h3-16,21-22H,1-2H3.
What are the key properties of 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene has a molecular weight of 438.53 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene is sourced from PubChem (CID 71421350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).