3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran

C54H34O2S — CID 163812058

IUPAC3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran
SMILESc1cc(CC(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)cc(-c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)c2)c1
InChIInChI=1S/C54H34O2S/c1-3-18-48-41(15-1)43-24-21-39(31-50(43)55-48)46(40-22-25-44-42-16-2-4-19-49(42)56-51(44)32-40)28-33-9-5-12-35(27-33)36-13-6-14-37(29-36)38-23-26-52-47(30-38)45-17-7-10-34-11-8-20-53(57-52)54(34)45/h1-27,29-32,46H,28H2
InChIKeyNODIJJSHQLSRLV-UHFFFAOYSA-N
MW746.93 g/mol
LogP15.48
Rot. Bonds6

About 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran

3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran (PubChem CID 163812058) has the molecular formula C54H34O2S and a molecular weight of 746.93 g/mol. Its IUPAC name is 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran.

Molecular Properties

Compound Name3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran
PubChem CID163812058
Molecular FormulaC54H34O2S
Molecular Weight746.93 g/mol
Exact Mass746.23
IUPAC Name3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran
SMILESc1cc(CC(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)cc(-c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)c2)c1
InChIInChI=1S/C54H34O2S/c1-3-18-48-41(15-1)43-24-21-39(31-50(43)55-48)46(40-22-25-44-42-16-2-4-19-49(42)56-51(44)32-40)28-33-9-5-12-35(27-33)36-13-6-14-37(29-36)38-23-26-52-47(30-38)45-17-7-10-34-11-8-20-53(57-52)54(34)45/h1-27,29-32,46H,28H2
InChIKeyNODIJJSHQLSRLV-UHFFFAOYSA-N
XLogP15.48
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran with MolForge

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Related Compounds

3-[4-[4-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]phenyl]phenyl]dibenzofuran
CID 59136900
2-(2-phenylphenyl)-5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)furan
CID 177297848
7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole
CID 170044059
2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177297853
4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170183433
4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177298978
N-(4-naphthalen-1-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 172501087
N-(4-dibenzofuran-3-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;N-(4-dibenzofuran-3-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 159589004
11-phenyl-2-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[a]carbazole
CID 177126789
2-dibenzofuran-3-yl-4-(2,4-diphenylphenyl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278613
7-phenyl-4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)benzo[c]carbazole
CID 170042326
9-[4-[bis[4-(3-phenylphenyl)phenyl]methyl]phenyl]naphtho[2,1-b][1]benzofuran
CID 59136995

Frequently Asked Questions

What is the IUPAC name of 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran?
The IUPAC name of 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran (CID 163812058) is 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran.
What is the SMILES notation for 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran?
The canonical SMILES for 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran is c1cc(CC(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)cc(-c2cccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)c2)c1.
What is the InChIKey of 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran?
The InChIKey is NODIJJSHQLSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O2S/c1-3-18-48-41(15-1)43-24-21-39(31-50(43)55-48)46(40-22-25-44-42-16-2-4-19-49(42)56-51(44)32-40)28-33-9-5-12-35(27-33)36-13-6-14-37(29-36)38-23-26-52-47(30-38)45-17-7-10-34-11-8-20-53(57-52)54(34)45/h1-27,29-32,46H,28H2.
What are the key properties of 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran?
3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran has a molecular weight of 746.93 g/mol, XLogP of 15.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-dibenzofuran-3-yl-2-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]ethyl]dibenzofuran is sourced from PubChem (CID 163812058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).