4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene

C59H44S — CID 168803836

IUPAC4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
SMILESc1ccc(C2(c3cccc(-c4ccc5c(c4)C4(c6cccc(-c7cccc8c7sc7ccccc78)c6-5)C5CC6CC(C5)CC4C6)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H44S/c1-2-14-40(15-3-1)58(51-23-7-4-17-44(51)45-18-5-8-24-52(45)58)41-16-10-13-38(34-41)39-27-28-50-54(35-39)59(42-30-36-29-37(32-42)33-43(59)31-36)53-25-12-20-47(56(50)53)49-22-11-21-48-46-19-6-9-26-55(46)60-57(48)49/h1-28,34-37,42-43H,29-33H2
InChIKeyNXMHURBQOIPPGP-UHFFFAOYSA-N
MW785.07 g/mol
LogP15.47
Rot. Bonds4

About 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene

4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene (PubChem CID 168803836) has the molecular formula C59H44S and a molecular weight of 785.07 g/mol. Its IUPAC name is 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
PubChem CID168803836
Molecular FormulaC59H44S
Molecular Weight785.07 g/mol
Exact Mass784.32
IUPAC Name4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
SMILESc1ccc(C2(c3cccc(-c4ccc5c(c4)C4(c6cccc(-c7cccc8c7sc7ccccc78)c6-5)C5CC6CC(C5)CC4C6)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H44S/c1-2-14-40(15-3-1)58(51-23-7-4-17-44(51)45-18-5-8-24-52(45)58)41-16-10-13-38(34-41)39-27-28-50-54(35-39)59(42-30-36-29-37(32-42)33-43(59)31-36)53-25-12-20-47(56(50)53)49-22-11-21-48-46-19-6-9-26-55(46)60-57(48)49/h1-28,34-37,42-43H,29-33H2
InChIKeyNXMHURBQOIPPGP-UHFFFAOYSA-N
XLogP15.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.07
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808737
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882
2-phenyl-4-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzothiole]-6'-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 168834797
4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
CID 168803724
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170033676
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621

Frequently Asked Questions

What is the IUPAC name of 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene?
The IUPAC name of 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene (CID 168803836) is 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene.
What is the SMILES notation for 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene?
The canonical SMILES for 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene is c1ccc(C2(c3cccc(-c4ccc5c(c4)C4(c6cccc(-c7cccc8c7sc7ccccc78)c6-5)C5CC6CC(C5)CC4C6)c3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene?
The InChIKey is NXMHURBQOIPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44S/c1-2-14-40(15-3-1)58(51-23-7-4-17-44(51)45-18-5-8-24-52(45)58)41-16-10-13-38(34-41)39-27-28-50-54(35-39)59(42-30-36-29-37(32-42)33-43(59)31-36)53-25-12-20-47(56(50)53)49-22-11-21-48-46-19-6-9-26-55(46)60-57(48)49/h1-28,34-37,42-43H,29-33H2.
What are the key properties of 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene?
4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene has a molecular weight of 785.07 g/mol, XLogP of 15.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene is sourced from PubChem (CID 168803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).