10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine

C40H29NS2 — CID 146495406

IUPAC10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C40H29NS2/c1-39(2)27-13-3-4-14-28(27)40(30-15-5-9-19-35(30)42-36-20-10-6-16-31(36)40)29-24-23-26(25-32(29)39)41-33-17-7-11-21-37(33)43-38-22-12-8-18-34(38)41/h3-25H,1-2H3
InChIKeyDMWVJXFUQWZLTD-UHFFFAOYSA-N
MW587.81 g/mol
LogP11.11
Rot. Bonds1

About 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine

10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine (PubChem CID 146495406) has the molecular formula C40H29NS2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine.

Molecular Properties

Compound Name10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
PubChem CID146495406
Molecular FormulaC40H29NS2
Molecular Weight587.81 g/mol
Exact Mass587.17
IUPAC Name10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C40H29NS2/c1-39(2)27-13-3-4-14-28(27)40(30-15-5-9-19-35(30)42-36-20-10-6-16-31(36)40)29-24-23-26(25-32(29)39)41-33-17-7-11-21-37(33)43-38-22-12-8-18-34(38)41/h3-25H,1-2H3
InChIKeyDMWVJXFUQWZLTD-UHFFFAOYSA-N
XLogP11.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9,10,10-tetramethylanthracen-2-yl]phenothiazine
CID 134578997
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
10-(2'-phenothiazin-10-yl-9,9'-spirobi[fluorene]-4-yl)phenothiazine
CID 140915422
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)acridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159439505
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;10-(2'-fluoro-7,7'-diphenyl-9,9'-spirobi[fluorene]-2-yl)-9,9-dimethylacridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159221701
10-[4-(5,5-diphenylspiro[benzo[b][1]benzosiline-10,9'-thioxanthene]-2-yl)phenyl]-9,9-dimethylacridine
CID 146785858
2'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655975
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909

Frequently Asked Questions

What is the IUPAC name of 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine?
The IUPAC name of 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine (CID 146495406) is 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine.
What is the SMILES notation for 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine?
The canonical SMILES for 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine?
The InChIKey is DMWVJXFUQWZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NS2/c1-39(2)27-13-3-4-14-28(27)40(30-15-5-9-19-35(30)42-36-20-10-6-16-31(36)40)29-24-23-26(25-32(29)39)41-33-17-7-11-21-37(33)43-38-22-12-8-18-34(38)41/h3-25H,1-2H3.
What are the key properties of 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine?
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine has a molecular weight of 587.81 g/mol, XLogP of 11.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine is sourced from PubChem (CID 146495406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).