3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran

C48H40OS — CID 170044959

IUPAC3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran
SMILESCCC1CC2CC(C)C3(c4ccccc4-c4c3ccc(-c3ccc5c(c3)oc3ccccc35)c4-c3ccc4sc5ccccc5c4c3)C(C1)C2
InChIInChI=1S/C48H40OS/c1-3-29-23-30-22-28(2)48(33(24-29)25-30)40-13-7-4-12-38(40)47-41(48)20-19-34(31-16-18-36-35-10-5-8-14-42(35)49-43(36)27-31)46(47)32-17-21-45-39(26-32)37-11-6-9-15-44(37)50-45/h4-21,26-30,33H,3,22-25H2,1-2H3
InChIKeyXQOPRHPIWJJJAS-UHFFFAOYSA-N
MW664.91 g/mol
LogP14.04
Rot. Bonds3

About 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran

3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran (PubChem CID 170044959) has the molecular formula C48H40OS and a molecular weight of 664.91 g/mol. Its IUPAC name is 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran.

Molecular Properties

Compound Name3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran
PubChem CID170044959
Molecular FormulaC48H40OS
Molecular Weight664.91 g/mol
Exact Mass664.28
IUPAC Name3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran
SMILESCCC1CC2CC(C)C3(c4ccccc4-c4c3ccc(-c3ccc5c(c3)oc3ccccc35)c4-c3ccc4sc5ccccc5c4c3)C(C1)C2
InChIInChI=1S/C48H40OS/c1-3-29-23-30-22-28(2)48(33(24-29)25-30)40-13-7-4-12-38(40)47-41(48)20-19-34(31-16-18-36-35-10-5-8-14-42(35)49-43(36)27-31)46(47)32-17-21-45-39(26-32)37-11-6-9-15-44(37)50-45/h4-21,26-30,33H,3,22-25H2,1-2H3
InChIKeyXQOPRHPIWJJJAS-UHFFFAOYSA-N
XLogP14.04
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6'-dibenzofuran-1-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 170047048
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
CID 168803784
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808914
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)dibenzofuran-3-amine;N,4-diphenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)aniline;N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-3-amine
CID 159942017
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 170046374
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-1'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 163954974
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylanthracen-9-yl)dibenzofuran
CID 167009001
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158696745
N-dibenzofuran-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 159274330

Frequently Asked Questions

What is the IUPAC name of 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran?
The IUPAC name of 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran (CID 170044959) is 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran.
What is the SMILES notation for 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran?
The canonical SMILES for 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran is CCC1CC2CC(C)C3(c4ccccc4-c4c3ccc(-c3ccc5c(c3)oc3ccccc35)c4-c3ccc4sc5ccccc5c4c3)C(C1)C2.
What is the InChIKey of 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran?
The InChIKey is XQOPRHPIWJJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40OS/c1-3-29-23-30-22-28(2)48(33(24-29)25-30)40-13-7-4-12-38(40)47-41(48)20-19-34(31-16-18-36-35-10-5-8-14-42(35)49-43(36)27-31)46(47)32-17-21-45-39(26-32)37-11-6-9-15-44(37)50-45/h4-21,26-30,33H,3,22-25H2,1-2H3.
What are the key properties of 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran?
3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran has a molecular weight of 664.91 g/mol, XLogP of 14.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran is sourced from PubChem (CID 170044959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).