2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine

C58H45N3S2 — CID 168834845

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2c1ccc1c2C2(c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n4)ccc3-1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45N3S2/c1-57(2)46-16-7-9-18-50(46)63-53-47(57)26-25-44-42-24-23-38(32-48(42)58(51(44)53)39-28-33-27-34(30-39)31-40(58)29-33)56-60-54(36-11-4-3-5-12-36)59-55(61-56)37-21-19-35(20-22-37)41-14-10-15-45-43-13-6-8-17-49(43)62-52(41)45/h3-26,32-34,39-40H,27-31H2,1-2H3
InChIKeyVPIRLJCLNOUKEI-UHFFFAOYSA-N
MW848.15 g/mol
LogP15.42
Rot. Bonds4

About 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine

2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine (PubChem CID 168834845) has the molecular formula C58H45N3S2 and a molecular weight of 848.15 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine
PubChem CID168834845
Molecular FormulaC58H45N3S2
Molecular Weight848.15 g/mol
Exact Mass847.31
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2c1ccc1c2C2(c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n4)ccc3-1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C58H45N3S2/c1-57(2)46-16-7-9-18-50(46)63-53-47(57)26-25-44-42-24-23-38(32-48(42)58(51(44)53)39-28-33-27-34(30-39)31-40(58)29-33)56-60-54(36-11-4-3-5-12-36)59-55(61-56)37-21-19-35(20-22-37)41-14-10-15-45-43-13-6-8-17-49(43)62-52(41)45/h3-26,32-34,39-40H,27-31H2,1-2H3
InChIKeyVPIRLJCLNOUKEI-UHFFFAOYSA-N
XLogP15.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.15
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
CID 156561346
4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
CID 168834543
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
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
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
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine (CID 168834845) is 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2Sc2c1ccc1c2C2(c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)n4)ccc3-1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is VPIRLJCLNOUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3S2/c1-57(2)46-16-7-9-18-50(46)63-53-47(57)26-25-44-42-24-23-38(32-48(42)58(51(44)53)39-28-33-27-34(30-39)31-40(58)29-33)56-60-54(36-11-4-3-5-12-36)59-55(61-56)37-21-19-35(20-22-37)41-14-10-15-45-43-13-6-8-17-49(43)62-52(41)45/h3-26,32-34,39-40H,27-31H2,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine?
2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 848.15 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).