10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine

C57H35N3S2 — CID 139307212

IUPAC10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
SMILESc1cc(-c2nc(-c3ccc(-c4cccc5c4C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)cc3)c3ccccc3n2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C57H35N3S2/c1-3-21-44-41(17-1)42-20-14-19-40(54(42)57(44)45-22-4-9-27-50(45)61-51-28-10-5-23-46(51)57)36-31-33-37(34-32-36)55-43-18-2-6-24-47(43)58-56(59-55)38-15-13-16-39(35-38)60-48-25-7-11-29-52(48)62-53-30-12-8-26-49(53)60/h1-35H
InChIKeyQYGBFJZALLJXPE-UHFFFAOYSA-N
MW826.06 g/mol
LogP15.39
Rot. Bonds4

About 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine

10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine (PubChem CID 139307212) has the molecular formula C57H35N3S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
PubChem CID139307212
Molecular FormulaC57H35N3S2
Molecular Weight826.06 g/mol
Exact Mass825.23
IUPAC Name10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
SMILESc1cc(-c2nc(-c3ccc(-c4cccc5c4C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)cc3)c3ccccc3n2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C57H35N3S2/c1-3-21-44-41(17-1)42-20-14-19-40(54(42)57(44)45-22-4-9-27-50(45)61-51-28-10-5-23-46(51)57)36-31-33-37(34-32-36)55-43-18-2-6-24-47(43)58-56(59-55)38-15-13-16-39(35-38)60-48-25-7-11-29-52(48)62-53-30-12-8-26-49(53)60/h1-35H
InChIKeyQYGBFJZALLJXPE-UHFFFAOYSA-N
XLogP15.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
10-[4-(4-phenylquinazolin-2-yl)phenyl]phenothiazine
CID 130396249
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
10-(2,4-diphenylquinazolin-7-yl)phenothiazine
CID 130396277
10-phenyl-2'-[2-(2-phenylquinazolin-4-yl)phenyl]spiro[acridine-9,9'-fluorene]
CID 129263859
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
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
14-phenyl-11-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216067
14-phenyl-10-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216167
2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline
CID 139306367

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine?
The IUPAC name of 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine (CID 139307212) is 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine is c1cc(-c2nc(-c3ccc(-c4cccc5c4C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)cc3)c3ccccc3n2)cc(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine?
The InChIKey is QYGBFJZALLJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S2/c1-3-21-44-41(17-1)42-20-14-19-40(54(42)57(44)45-22-4-9-27-50(45)61-51-28-10-5-23-46(51)57)36-31-33-37(34-32-36)55-43-18-2-6-24-47(43)58-56(59-55)38-15-13-16-39(35-38)60-48-25-7-11-29-52(48)62-53-30-12-8-26-49(53)60/h1-35H.
What are the key properties of 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine?
10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine has a molecular weight of 826.06 g/mol, XLogP of 15.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine is sourced from PubChem (CID 139307212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).