2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide

C47H32N2O3S2 — CID 139402541

IUPAC2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2cc(N3c4ccccc4Oc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4Sc4ccc5ccccc5c43)cc21
InChIInChI=1S/C47H32N2O3S2/c1-47(2)35-27-31(48-37-15-7-9-17-39(37)52-40-23-19-29-11-3-5-13-33(29)45(40)48)21-25-43(35)54(50,51)44-26-22-32(28-36(44)47)49-38-16-8-10-18-41(38)53-42-24-20-30-12-4-6-14-34(30)46(42)49/h3-28H,1-2H3
InChIKeyKJXXHTHBHYBIRT-UHFFFAOYSA-N
MW736.92 g/mol
LogP12.98
Rot. Bonds2

About 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide

2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide (PubChem CID 139402541) has the molecular formula C47H32N2O3S2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
PubChem CID139402541
Molecular FormulaC47H32N2O3S2
Molecular Weight736.92 g/mol
Exact Mass736.19
IUPAC Name2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2cc(N3c4ccccc4Oc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4Sc4ccc5ccccc5c43)cc21
InChIInChI=1S/C47H32N2O3S2/c1-47(2)35-27-31(48-37-15-7-9-17-39(37)52-40-23-19-29-11-3-5-13-33(29)45(40)48)21-25-43(35)54(50,51)44-26-22-32(28-36(44)47)49-38-16-8-10-18-41(38)53-42-24-20-30-12-4-6-14-34(30)46(42)49/h3-28H,1-2H3
InChIKeyKJXXHTHBHYBIRT-UHFFFAOYSA-N
XLogP12.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402553
2-benzo[a]phenoxazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide;12-[3-(7,7-dimethylbenzo[c]acridin-12-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]phenoxazine
CID 157472369
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
CID 139335250
4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile
CID 139402624
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[4-[4-(4-phenothiazin-10-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 158041243
10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-9,9-dimethylacridine;10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)phenothiazine;10-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)phenoxazine
CID 160939064

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide?
The IUPAC name of 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide (CID 139402541) is 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide.
What is the SMILES notation for 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide?
The canonical SMILES for 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide is CC1(C)c2cc(N3c4ccccc4Oc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4Sc4ccc5ccccc5c43)cc21.
What is the InChIKey of 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide?
The InChIKey is KJXXHTHBHYBIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O3S2/c1-47(2)35-27-31(48-37-15-7-9-17-39(37)52-40-23-19-29-11-3-5-13-33(29)45(40)48)21-25-43(35)54(50,51)44-26-22-32(28-36(44)47)49-38-16-8-10-18-41(38)53-42-24-20-30-12-4-6-14-34(30)46(42)49/h3-28H,1-2H3.
What are the key properties of 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide?
2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide has a molecular weight of 736.92 g/mol, XLogP of 12.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide is sourced from PubChem (CID 139402541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).