10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine

C50H31NS2 — CID 167176513

IUPAC10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1C2c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2c(N3c4ccccc4Sc4ccccc43)cccc21
InChIInChI=1S/C50H31NS2/c1-5-18-37-32(14-1)33-29-28-31(48-35-16-3-9-24-44(35)52-45-25-10-4-17-36(45)48)30-40(33)50(37)38-19-6-2-15-34(38)49-39(50)20-13-23-43(49)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51/h1-30,48H
InChIKeyXBJSNXZJYYYVPF-UHFFFAOYSA-N
MW709.94 g/mol
LogP13.61
Rot. Bonds2

About 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine

10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine (PubChem CID 167176513) has the molecular formula C50H31NS2 and a molecular weight of 709.94 g/mol. Its IUPAC name is 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine.

Molecular Properties

Compound Name10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine
PubChem CID167176513
Molecular FormulaC50H31NS2
Molecular Weight709.94 g/mol
Exact Mass709.19
IUPAC Name10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1C2c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2c(N3c4ccccc4Sc4ccccc43)cccc21
InChIInChI=1S/C50H31NS2/c1-5-18-37-32(14-1)33-29-28-31(48-35-16-3-9-24-44(35)52-45-25-10-4-17-36(45)48)30-40(33)50(37)38-19-6-2-15-34(38)49-39(50)20-13-23-43(49)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51/h1-30,48H
InChIKeyXBJSNXZJYYYVPF-UHFFFAOYSA-N
XLogP13.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(2'-phenothiazin-10-yl-9,9'-spirobi[fluorene]-4-yl)phenothiazine
CID 140915422
4-phenothiazin-10-yl-N-(2-phenylsulfanylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 163516802
9,9-dimethyl-10-(7-phenyl-9,9'-spirobi[fluorene]-4-yl)acridine
CID 129258942
21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
CID 71249547
10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
CID 145291043
10-[4-(5,9,9-triphenylfluoren-2-yl)phenyl]phenothiazine
CID 155153839
9-[7'-(9H-fluoren-9-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 167069581
10,10,21,21-tetramethyl-14-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 129258966
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138477289
N,N-di(spiro[fluorene-9,9'-thioxanthene]-4-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138477907
N,N-diphenyl-2'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-4-amine;N,N-diphenyl-4-[4'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]aniline;N,N-diphenyl-4-(10-phenylphenazin-5-yl)-9,9'-spirobi[fluorene]-2'-amine;N-(4-phenothiazin-10-yl-9,9'-spirobi[fluorene]-2'-yl)-N-phenyldibenzofuran-4-amine
CID 158612477
10-[7-[(E)-2-(9,9-diphenylfluoren-4-yl)ethenyl]-9,9-diethylfluoren-2-yl]phenothiazine
CID 89074953

Frequently Asked Questions

What is the IUPAC name of 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine?
The IUPAC name of 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine (CID 167176513) is 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine.
What is the SMILES notation for 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine?
The canonical SMILES for 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1C2c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2c(N3c4ccccc4Sc4ccccc43)cccc21.
What is the InChIKey of 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine?
The InChIKey is XBJSNXZJYYYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS2/c1-5-18-37-32(14-1)33-29-28-31(48-35-16-3-9-24-44(35)52-45-25-10-4-17-36(45)48)30-40(33)50(37)38-19-6-2-15-34(38)49-39(50)20-13-23-43(49)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51/h1-30,48H.
What are the key properties of 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine?
10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine has a molecular weight of 709.94 g/mol, XLogP of 13.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine is sourced from PubChem (CID 167176513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).