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

C55H42S — CID 170104184

IUPAC1-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
SMILESCC12c3ccccc3-c3cccc(c31)C(c1ccccc1-c1ccc3c(c1)C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)c1c2ccc2sc3ccccc3c12
InChIInChI=1S/C55H42S/c1-54-44-18-7-4-13-38(44)41-16-10-17-43(53(41)54)50(52-46(54)23-24-49-51(52)42-15-6-9-20-48(42)56-49)40-14-3-2-11-36(40)33-21-22-39-37-12-5-8-19-45(37)55(47(39)30-33)34-26-31-25-32(28-34)29-35(55)27-31/h2-24,30-32,34-35,50H,25-29H2,1H3
InChIKeyOLTKLHJXIGYKHD-UHFFFAOYSA-N
MW735.01 g/mol
LogP14.27
Rot. Bonds2

About 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

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 (PubChem CID 170104184) has the molecular formula C55H42S and a molecular weight of 735.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170104184
Molecular FormulaC55H42S
Molecular Weight735.01 g/mol
Exact Mass734.30
IUPAC Name1-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
SMILESCC12c3ccccc3-c3cccc(c31)C(c1ccccc1-c1ccc3c(c1)C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)c1c2ccc2sc3ccccc3c12
InChIInChI=1S/C55H42S/c1-54-44-18-7-4-13-38(44)41-16-10-17-43(53(41)54)50(52-46(54)23-24-49-51(52)42-15-6-9-20-48(42)56-49)40-14-3-2-11-36(40)33-21-22-39-37-12-5-8-19-45(37)55(47(39)30-33)34-26-31-25-32(28-34)29-35(55)27-31/h2-24,30-32,34-35,50H,25-29H2,1H3
InChIKeyOLTKLHJXIGYKHD-UHFFFAOYSA-N
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
1-[(9,9-dimethylfluoren-1-yl)-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)methyl]dibenzothiophene
CID 169013972
1-(5'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803722
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
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 168803941
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
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N-[3-(9H-fluoren-9-yl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
CID 155649906
N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
CID 176594932
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12c3ccccc3-c3cccc(c31)C(c1ccccc1-c1ccc3c(c1)C1(c4ccccc4-3)C3CC4CC(C3)CC1C4)c1c2ccc2sc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is OLTKLHJXIGYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42S/c1-54-44-18-7-4-13-38(44)41-16-10-17-43(53(41)54)50(52-46(54)23-24-49-51(52)42-15-6-9-20-48(42)56-49)40-14-3-2-11-36(40)33-21-22-39-37-12-5-8-19-45(37)55(47(39)30-33)34-26-31-25-32(28-34)29-35(55)27-31/h2-24,30-32,34-35,50H,25-29H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 735.01 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170104184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).