4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran

C52H38OS — CID 168803724

IUPAC4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
SMILESc1cc(-c2ccc3c(c2)C2(c4cccc(-c5cccc6sc7ccccc7c56)c4-3)C3CC4CC(C3)CC2C4)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H38OS/c1-3-18-46-38(11-1)41-16-6-13-37(51(41)53-46)34-10-5-9-32(28-34)33-21-22-42-45(29-33)52(35-24-30-23-31(26-35)27-36(52)25-30)44-17-7-14-39(49(42)44)40-15-8-20-48-50(40)43-12-2-4-19-47(43)54-48/h1-22,28-31,35-36H,23-27H2
InChIKeyLXSKDXCGSRHDOE-UHFFFAOYSA-N
MW710.94 g/mol
LogP14.68
Rot. Bonds3

About 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran

4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran (PubChem CID 168803724) has the molecular formula C52H38OS and a molecular weight of 710.94 g/mol. Its IUPAC name is 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
PubChem CID168803724
Molecular FormulaC52H38OS
Molecular Weight710.94 g/mol
Exact Mass710.26
IUPAC Name4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
SMILESc1cc(-c2ccc3c(c2)C2(c4cccc(-c5cccc6sc7ccccc7c56)c4-3)C3CC4CC(C3)CC2C4)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H38OS/c1-3-18-46-38(11-1)41-16-6-13-37(51(41)53-46)34-10-5-9-32(28-34)33-21-22-42-45(29-33)52(35-24-30-23-31(26-35)27-36(52)25-30)44-17-7-14-39(49(42)44)40-15-8-20-48-50(40)43-12-2-4-19-47(43)54-48/h1-22,28-31,35-36H,23-27H2
InChIKeyLXSKDXCGSRHDOE-UHFFFAOYSA-N
XLogP14.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
CID 168803641
4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
CID 168803836
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573656
4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
CID 168834527
N-(3-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-1-amine
CID 157240571
2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 164967327
2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine
CID 168798656

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran?
The IUPAC name of 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran (CID 168803724) is 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran.
What is the SMILES notation for 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran?
The canonical SMILES for 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran is c1cc(-c2ccc3c(c2)C2(c4cccc(-c5cccc6sc7ccccc7c56)c4-3)C3CC4CC(C3)CC2C4)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran?
The InChIKey is LXSKDXCGSRHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38OS/c1-3-18-46-38(11-1)41-16-6-13-37(51(41)53-46)34-10-5-9-32(28-34)33-21-22-42-45(29-33)52(35-24-30-23-31(26-35)27-36(52)25-30)44-17-7-14-39(49(42)44)40-15-8-20-48-50(40)43-12-2-4-19-47(43)54-48/h1-22,28-31,35-36H,23-27H2.
What are the key properties of 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran?
4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran has a molecular weight of 710.94 g/mol, XLogP of 14.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran is sourced from PubChem (CID 168803724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).