1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene

C56H46S — CID 169013972

IUPAC1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2cccc(C(c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)c21
InChIInChI=1S/C56H46S/c1-55(2)47-21-8-5-15-40(47)43-18-11-20-46(54(43)55)52(45-19-12-24-51-53(45)44-17-7-10-23-50(44)57-51)42-16-4-3-13-38(42)35-25-26-41-39-14-6-9-22-48(39)56(49(41)32-35)36-28-33-27-34(30-36)31-37(56)29-33/h3-26,32-34,36-37,52H,27-31H2,1-2H3
InChIKeyQIVHBMBYKPQUGL-UHFFFAOYSA-N
MW751.05 g/mol
LogP14.93
Rot. Bonds4

About 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene

1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene (PubChem CID 169013972) has the molecular formula C56H46S and a molecular weight of 751.05 g/mol. Its IUPAC name is 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene.

Molecular Properties

Compound Name1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene
PubChem CID169013972
Molecular FormulaC56H46S
Molecular Weight751.05 g/mol
Exact Mass750.33
IUPAC Name1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2cccc(C(c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)c21
InChIInChI=1S/C56H46S/c1-55(2)47-21-8-5-15-40(47)43-18-11-20-46(54(43)55)52(45-19-12-24-51-53(45)44-17-7-10-23-50(44)57-51)42-16-4-3-13-38(42)35-25-26-41-39-14-6-9-22-48(39)56(49(41)32-35)36-28-33-27-34(30-36)31-37(56)29-33/h3-26,32-34,36-37,52H,27-31H2,1-2H3
InChIKeyQIVHBMBYKPQUGL-UHFFFAOYSA-N
XLogP14.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.05
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
1-methyl-15-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-6-thiaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
CID 170104184
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 168803941
N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
CID 176594932
12-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030894
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
CID 156561346
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

Frequently Asked Questions

What is the IUPAC name of 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene?
The IUPAC name of 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene (CID 169013972) is 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene.
What is the SMILES notation for 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene?
The canonical SMILES for 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene is CC1(C)c2ccccc2-c2cccc(C(c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)c21.
What is the InChIKey of 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene?
The InChIKey is QIVHBMBYKPQUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46S/c1-55(2)47-21-8-5-15-40(47)43-18-11-20-46(54(43)55)52(45-19-12-24-51-53(45)44-17-7-10-23-50(44)57-51)42-16-4-3-13-38(42)35-25-26-41-39-14-6-9-22-48(39)56(49(41)32-35)36-28-33-27-34(30-36)31-37(56)29-33/h3-26,32-34,36-37,52H,27-31H2,1-2H3.
What are the key properties of 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene?
1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene has a molecular weight of 751.05 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene is sourced from PubChem (CID 169013972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).