4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline

C39H24N2S — CID 167178363

IUPAC4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)nc3ccccc23)cc1
InChIInChI=1S/C39H24N2S/c1-2-12-25(13-3-1)37-29-16-6-10-20-34(29)40-38(41-37)26-22-23-36-33(24-26)39(32-19-9-11-21-35(32)42-36)30-17-7-4-14-27(30)28-15-5-8-18-31(28)39/h1-24H
InChIKeyBNOKOHMLCFUCLW-UHFFFAOYSA-N
MW552.70 g/mol
LogP9.79
Rot. Bonds2

About 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline

4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline (PubChem CID 167178363) has the molecular formula C39H24N2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline.

Molecular Properties

Compound Name4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
PubChem CID167178363
Molecular FormulaC39H24N2S
Molecular Weight552.70 g/mol
Exact Mass552.17
IUPAC Name4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)nc3ccccc23)cc1
InChIInChI=1S/C39H24N2S/c1-2-12-25(13-3-1)37-29-16-6-10-20-34(29)40-38(41-37)26-22-23-36-33(24-26)39(32-19-9-11-21-35(32)42-36)30-17-7-4-14-27(30)28-15-5-8-18-31(28)39/h1-24H
InChIKeyBNOKOHMLCFUCLW-UHFFFAOYSA-N
XLogP9.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 158243649
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
4-phenyl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 138495929
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793121
3,5-diphenyl-6-[4-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]-1,2,4-triazine
CID 163635762
21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 164737302
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
CID 139307212

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline?
The IUPAC name of 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline (CID 167178363) is 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline.
What is the SMILES notation for 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline?
The canonical SMILES for 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)nc3ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline?
The InChIKey is BNOKOHMLCFUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S/c1-2-12-25(13-3-1)37-29-16-6-10-20-34(29)40-38(41-37)26-22-23-36-33(24-26)39(32-19-9-11-21-35(32)42-36)30-17-7-4-14-27(30)28-15-5-8-18-31(28)39/h1-24H.
What are the key properties of 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline?
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline has a molecular weight of 552.70 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline is sourced from PubChem (CID 167178363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).