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

C62H43N3S — CID 168834797

IUPAC2-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cc4c(sc5ccccc54)c4c3C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C62H43N3S/c1-2-14-37(15-3-1)58-63-59(38-26-27-44-43-18-6-11-23-51(43)62(53(44)33-38)49-21-9-4-16-41(49)42-17-5-10-22-50(42)62)65-60(64-58)48-34-47-45-19-8-13-25-54(45)66-57(47)55-46-20-7-12-24-52(46)61(56(48)55)39-29-35-28-36(31-39)32-40(61)30-35/h1-27,33-36,39-40H,28-32H2
InChIKeyHBGFYXPRALCXEP-UHFFFAOYSA-N
MW862.11 g/mol
LogP15.31
Rot. Bonds3

About 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

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 (PubChem CID 168834797) has the molecular formula C62H43N3S and a molecular weight of 862.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168834797
Molecular FormulaC62H43N3S
Molecular Weight862.11 g/mol
Exact Mass861.32
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cc4c(sc5ccccc54)c4c3C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C62H43N3S/c1-2-14-37(15-3-1)58-63-59(38-26-27-44-43-18-6-11-23-51(43)62(53(44)33-38)49-21-9-4-16-41(49)42-17-5-10-22-50(42)62)65-60(64-58)48-34-47-45-19-8-13-25-54(45)66-57(47)55-46-20-7-12-24-52(46)61(56(48)55)39-29-35-28-36(31-39)32-40(61)30-35/h1-27,33-36,39-40H,28-32H2
InChIKeyHBGFYXPRALCXEP-UHFFFAOYSA-N
XLogP15.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
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-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
CID 168834543
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
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
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
4-[7'-[3-(9-phenylfluoren-9-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]dibenzothiophene
CID 168803836
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cc4c(sc5ccccc54)c4c3C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 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?
The InChIKey is HBGFYXPRALCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3S/c1-2-14-37(15-3-1)58-63-59(38-26-27-44-43-18-6-11-23-51(43)62(53(44)33-38)49-21-9-4-16-41(49)42-17-5-10-22-50(42)62)65-60(64-58)48-34-47-45-19-8-13-25-54(45)66-57(47)55-46-20-7-12-24-52(46)61(56(48)55)39-29-35-28-36(31-39)32-40(61)30-35/h1-27,33-36,39-40H,28-32H2.
What are the key properties of 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?
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 has a molecular weight of 862.11 g/mol, XLogP of 15.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168834797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).