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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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).