5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline

C49H37NS — CID 168803941

IUPAC5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
SMILESc1cc(-c2ccc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7sc8ccccc8c67)cc5-4)C4CC5CC(C4)CC3C5)cc2)c2cccnc2c1
InChIInChI=1S/C49H37NS/c1-2-11-46-41(6-1)48-38(8-4-12-47(48)51-46)34-18-20-43-42(27-34)39-19-17-33(28-44(39)49(43)35-23-29-22-30(25-35)26-36(49)24-29)31-13-15-32(16-14-31)37-7-3-10-45-40(37)9-5-21-50-45/h1-21,27-30,35-36H,22-26H2
InChIKeyDTSROVJSRMYUIY-UHFFFAOYSA-N
MW671.91 g/mol
LogP13.33
Rot. Bonds3

About 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline

5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline (PubChem CID 168803941) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline.

Molecular Properties

Compound Name5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
PubChem CID168803941
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC Name5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
SMILESc1cc(-c2ccc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7sc8ccccc8c67)cc5-4)C4CC5CC(C4)CC3C5)cc2)c2cccnc2c1
InChIInChI=1S/C49H37NS/c1-2-11-46-41(6-1)48-38(8-4-12-47(48)51-46)34-18-20-43-42(27-34)39-19-17-33(28-44(39)49(43)35-23-29-22-30(25-35)26-36(49)24-29)31-13-15-32(16-14-31)37-7-3-10-45-40(37)9-5-21-50-45/h1-21,27-30,35-36H,22-26H2
InChIKeyDTSROVJSRMYUIY-UHFFFAOYSA-N
XLogP13.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine
CID 168798656
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline
CID 166017802
4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
CID 168803724
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?
The IUPAC name of 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline (CID 168803941) is 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline.
What is the SMILES notation for 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?
The canonical SMILES for 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline is c1cc(-c2ccc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7sc8ccccc8c67)cc5-4)C4CC5CC(C4)CC3C5)cc2)c2cccnc2c1.
What is the InChIKey of 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?
The InChIKey is DTSROVJSRMYUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NS/c1-2-11-46-41(6-1)48-38(8-4-12-47(48)51-46)34-18-20-43-42(27-34)39-19-17-33(28-44(39)49(43)35-23-29-22-30(25-35)26-36(49)24-29)31-13-15-32(16-14-31)37-7-3-10-45-40(37)9-5-21-50-45/h1-21,27-30,35-36H,22-26H2.
What are the key properties of 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?
5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline has a molecular weight of 671.91 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline is sourced from PubChem (CID 168803941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).