9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole

C58H36N4S — CID 166737994

IUPAC9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C58H36N4S/c1-2-14-39(15-3-1)55-59-56(40-28-26-37(27-29-40)38-30-33-42(34-31-38)62-51-23-11-6-18-45(51)46-19-7-12-24-52(46)62)61-57(60-55)41-32-35-54-50(36-41)58(49-22-10-13-25-53(49)63-54)47-20-8-4-16-43(47)44-17-5-9-21-48(44)58/h1-36H
InChIKeyLVYXXISLRHFICD-UHFFFAOYSA-N
MW821.02 g/mol
LogP14.46
Rot. Bonds5

About 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole

9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole (PubChem CID 166737994) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
PubChem CID166737994
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C58H36N4S/c1-2-14-39(15-3-1)55-59-56(40-28-26-37(27-29-40)38-30-33-42(34-31-38)62-51-23-11-6-18-45(51)46-19-7-12-24-52(46)62)61-57(60-55)41-32-35-54-50(36-41)58(49-22-10-13-25-53(49)63-54)47-20-8-4-16-43(47)44-17-5-9-21-48(44)58/h1-36H
InChIKeyLVYXXISLRHFICD-UHFFFAOYSA-N
XLogP14.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 146326783
9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167178429
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
9-phenyl-2-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 149374093
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
9-[4-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-1-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 166995680
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 88886982
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
9-[2-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 88887022
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole (CID 166737994) is 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole is c1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The InChIKey is LVYXXISLRHFICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-2-14-39(15-3-1)55-59-56(40-28-26-37(27-29-40)38-30-33-42(34-31-38)62-51-23-11-6-18-45(51)46-19-7-12-24-52(46)62)61-57(60-55)41-32-35-54-50(36-41)58(49-22-10-13-25-53(49)63-54)47-20-8-4-16-43(47)44-17-5-9-21-48(44)58/h1-36H.
What are the key properties of 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole has a molecular weight of 821.02 g/mol, XLogP of 14.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 166737994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).