4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran

C50H36OS — CID 166879194

IUPAC4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran
SMILESc1ccc2c(CC(CCc3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C50H36OS/c1-2-12-41-36(9-1)10-7-11-40(41)31-38(35-25-27-37(28-26-35)42-15-8-16-45-43-13-3-5-17-47(43)51-50(42)45)24-21-33-19-22-34(23-20-33)39-29-30-49-46(32-39)44-14-4-6-18-48(44)52-49/h1-20,22-23,25-30,32,38H,21,24,31H2
InChIKeyCBBJPLFTAWUHMT-UHFFFAOYSA-N
MW684.90 g/mol
LogP14.40
Rot. Bonds8

About 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran

4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran (PubChem CID 166879194) has the molecular formula C50H36OS and a molecular weight of 684.90 g/mol. Its IUPAC name is 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran
PubChem CID166879194
Molecular FormulaC50H36OS
Molecular Weight684.90 g/mol
Exact Mass684.25
IUPAC Name4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran
SMILESc1ccc2c(CC(CCc3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C50H36OS/c1-2-12-41-36(9-1)10-7-11-40(41)31-38(35-25-27-37(28-26-35)42-15-8-16-45-43-13-3-5-17-47(43)51-50(42)45)24-21-33-19-22-34(23-20-33)39-29-30-49-46(32-39)44-14-4-6-18-48(44)52-49/h1-20,22-23,25-30,32,38H,21,24,31H2
InChIKeyCBBJPLFTAWUHMT-UHFFFAOYSA-N
XLogP14.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[1-(4-dibenzofuran-4-ylphenyl)-4-(2,5-diphenylphenyl)butan-2-yl]phenyl]dibenzofuran
CID 167122557
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
CID 155257383
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 168767541
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 121449399
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428237
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164972461
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran (CID 166879194) is 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran is c1ccc2c(CC(CCc3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cccc2c1.
What is the InChIKey of 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran?
The InChIKey is CBBJPLFTAWUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36OS/c1-2-12-41-36(9-1)10-7-11-40(41)31-38(35-25-27-37(28-26-35)42-15-8-16-45-43-13-3-5-17-47(43)51-50(42)45)24-21-33-19-22-34(23-20-33)39-29-30-49-46(32-39)44-14-4-6-18-48(44)52-49/h1-20,22-23,25-30,32,38H,21,24,31H2.
What are the key properties of 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran?
4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran has a molecular weight of 684.90 g/mol, XLogP of 14.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-dibenzothiophen-2-ylphenyl)-1-naphthalen-1-ylbutan-2-yl]phenyl]dibenzofuran is sourced from PubChem (CID 166879194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).