5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane

C47H40O2 — CID 143979565

IUPAC5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane
SMILESC(#Cc1ccc2c(c1)OC1(c3ccccc3)Oc3cc(C#Cc4ccccc4)ccc3C21c1ccccc1)c1ccccc1.CC.CCC
InChIInChI=1S/C42H26O2.C3H8.C2H6/c1-5-13-31(14-6-1)21-23-33-25-27-37-39(29-33)43-42(36-19-11-4-12-20-36)41(37,35-17-9-3-10-18-35)38-28-26-34(30-40(38)44-42)24-22-32-15-7-2-8-16-32;1-3-2;1-2/h1-20,25-30H;3H2,1-2H3;1-2H3
InChIKeyWZLBENPKBSZYMC-UHFFFAOYSA-N
MW636.84 g/mol
LogP10.90
Rot. Bonds2

About 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane

5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane (PubChem CID 143979565) has the molecular formula C47H40O2 and a molecular weight of 636.84 g/mol. Its IUPAC name is 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane.

Molecular Properties

Compound Name5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane
PubChem CID143979565
Molecular FormulaC47H40O2
Molecular Weight636.84 g/mol
Exact Mass636.30
IUPAC Name5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane
SMILESC(#Cc1ccc2c(c1)OC1(c3ccccc3)Oc3cc(C#Cc4ccccc4)ccc3C21c1ccccc1)c1ccccc1.CC.CCC
InChIInChI=1S/C42H26O2.C3H8.C2H6/c1-5-13-31(14-6-1)21-23-33-25-27-37-39(29-33)43-42(36-19-11-4-12-20-36)41(37,35-17-9-3-10-18-35)38-28-26-34(30-40(38)44-42)24-22-32-15-7-2-8-16-32;1-3-2;1-2/h1-20,25-30H;3H2,1-2H3;1-2H3
InChIKeyWZLBENPKBSZYMC-UHFFFAOYSA-N
XLogP10.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane with MolForge

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Related Compounds

5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-(2-phenylethynyl)anthracene
CID 143875510
ethane;9-methyl-9-[4-(2-phenylethynyl)phenyl]fluorene
CID 159904339
2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole
CID 102478702
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
trimethyl-[3-(2-phenylethynyl)phenyl]silane
CID 66902044

Frequently Asked Questions

What is the IUPAC name of 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane?
The IUPAC name of 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane (CID 143979565) is 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane.
What is the SMILES notation for 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane?
The canonical SMILES for 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane is C(#Cc1ccc2c(c1)OC1(c3ccccc3)Oc3cc(C#Cc4ccccc4)ccc3C21c1ccccc1)c1ccccc1.CC.CCC.
What is the InChIKey of 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane?
The InChIKey is WZLBENPKBSZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O2.C3H8.C2H6/c1-5-13-31(14-6-1)21-23-33-25-27-37-39(29-33)43-42(36-19-11-4-12-20-36)41(37,35-17-9-3-10-18-35)38-28-26-34(30-40(38)44-42)24-22-32-15-7-2-8-16-32;1-3-2;1-2/h1-20,25-30H;3H2,1-2H3;1-2H3.
What are the key properties of 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane?
5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane has a molecular weight of 636.84 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,10b-diphenyl-3,8-bis(2-phenylethynyl)-[1]benzofuro[2,3-b][1]benzofuran;ethane;propane is sourced from PubChem (CID 143979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).