3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

C45H35N3O2S — CID 166018110

IUPAC3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C45H35N3O2S/c49-51(50)40-18-6-5-17-38(40)45(32-22-27-21-28(24-32)25-33(45)23-27)39-20-19-31(26-41(39)51)42-46-43(36-15-7-11-29-9-1-3-13-34(29)36)48-44(47-42)37-16-8-12-30-10-2-4-14-35(30)37/h1-20,26-28,32-33H,21-25H2
InChIKeyXPKDBWIEPDVIFO-UHFFFAOYSA-N
MW681.86 g/mol
LogP10.07
Rot. Bonds3

About 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (PubChem CID 166018110) has the molecular formula C45H35N3O2S and a molecular weight of 681.86 g/mol. Its IUPAC name is 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.

Molecular Properties

Compound Name3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
PubChem CID166018110
Molecular FormulaC45H35N3O2S
Molecular Weight681.86 g/mol
Exact Mass681.24
IUPAC Name3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C45H35N3O2S/c49-51(50)40-18-6-5-17-38(40)45(32-22-27-21-28(24-32)25-33(45)23-27)39-20-19-31(26-41(39)51)42-46-43(36-15-7-11-29-9-1-3-13-34(29)36)48-44(47-42)37-16-8-12-30-10-2-4-14-35(30)37/h1-20,26-28,32-33H,21-25H2
InChIKeyXPKDBWIEPDVIFO-UHFFFAOYSA-N
XLogP10.07
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018142
2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 163540814
7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268466
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268524
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803666
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965

Frequently Asked Questions

What is the IUPAC name of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The IUPAC name of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (CID 166018110) is 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.
What is the SMILES notation for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The canonical SMILES for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is O=S1(=O)c2ccccc2C2(c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The InChIKey is XPKDBWIEPDVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3O2S/c49-51(50)40-18-6-5-17-38(40)45(32-22-27-21-28(24-32)25-33(45)23-27)39-20-19-31(26-41(39)51)42-46-43(36-15-7-11-29-9-1-3-13-34(29)36)48-44(47-42)37-16-8-12-30-10-2-4-14-35(30)37/h1-20,26-28,32-33H,21-25H2.
What are the key properties of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide has a molecular weight of 681.86 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is sourced from PubChem (CID 166018110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).