3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran

C30H20O — CID 59146804

IUPAC3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
SMILESCc1ccc(C#Cc2ccc3c(c2)oc2cc(C#Cc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C30H20O/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3
InChIKeyDNFIOFRKVPTIBD-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.00
Rot. Bonds

About 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran

3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran (PubChem CID 59146804) has the molecular formula C30H20O and a molecular weight of 396.49 g/mol. Its IUPAC name is 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran.

Molecular Properties

Compound Name3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
PubChem CID59146804
Molecular FormulaC30H20O
Molecular Weight396.49 g/mol
Exact Mass396.15
IUPAC Name3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
SMILESCc1ccc(C#Cc2ccc3c(c2)oc2cc(C#Cc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C30H20O/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3
InChIKeyDNFIOFRKVPTIBD-UHFFFAOYSA-N
XLogP7.00
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 143875532
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477
6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
CID 24747933
trimethyl-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]silane
CID 66777028
7-bromo-2-methyldibenzofuran
CID 142427198
3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran
CID 59221438
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran?
The IUPAC name of 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran (CID 59146804) is 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran.
What is the SMILES notation for 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran?
The canonical SMILES for 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran is Cc1ccc(C#Cc2ccc3c(c2)oc2cc(C#Cc4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran?
The InChIKey is DNFIOFRKVPTIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3.
What are the key properties of 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran?
3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran has a molecular weight of 396.49 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran is sourced from PubChem (CID 59146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).