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

C44H34S — CID 170030894

IUPAC12-(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
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc-2c13
InChIInChI=1S/C44H34S/c1-2-9-32(33-18-19-42-43-37(33)12-7-13-38(43)36-11-4-6-15-41(36)45-42)31(8-1)28-16-17-35-34-10-3-5-14-39(34)44(40(35)25-28)29-21-26-20-27(23-29)24-30(44)22-26/h1-19,25-27,29-30H,20-24H2
InChIKeyXJPXNKYAMVPHEA-UHFFFAOYSA-N
MW594.82 g/mol
LogP12.03
Rot. Bonds2

About 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

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 (PubChem CID 170030894) has the molecular formula C44H34S and a molecular weight of 594.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID170030894
Molecular FormulaC44H34S
Molecular Weight594.82 g/mol
Exact Mass594.24
IUPAC Name12-(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
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc-2c13
InChIInChI=1S/C44H34S/c1-2-9-32(33-18-19-42-43-37(33)12-7-13-38(43)36-11-4-6-15-41(36)45-42)31(8-1)28-16-17-35-34-10-3-5-14-39(34)44(40(35)25-28)29-21-26-20-27(23-29)24-30(44)22-26/h1-19,25-27,29-30H,20-24H2
InChIKeyXJPXNKYAMVPHEA-UHFFFAOYSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

12-(2-spiro[cyclohexane-1,9'-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 170030895
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
4-spiro[adamantane-2,9'-fluorene]-2'-yl-1H-indole
CID 164940769
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
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
3-spiro[adamantane-2,9'-fluorene]-2'-yl-9H-carbazole
CID 156576981
2-(4-chloro-2,3-dimethylnaphthalen-1-yl)spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]
CID 155393697
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
12-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-2-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170036855
12-(3-spiro[benzo[b]fluorene-11,9'-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 170030715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc-2c13.
What is the InChIKey of 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?
The InChIKey is XJPXNKYAMVPHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34S/c1-2-9-32(33-18-19-42-43-37(33)12-7-13-38(43)36-11-4-6-15-41(36)45-42)31(8-1)28-16-17-35-34-10-3-5-14-39(34)44(40(35)25-28)29-21-26-20-27(23-29)24-30(44)22-26/h1-19,25-27,29-30H,20-24H2.
What are the key properties of 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?
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 has a molecular weight of 594.82 g/mol, XLogP of 12.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170030894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).