2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide

C50H38N2O2S2 — CID 139402553

IUPAC2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2cc(N3c4ccccc4Sc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccc5ccccc5c43)cc21
InChIInChI=1S/C50H38N2O2S2/c1-49(2)37-17-9-10-18-41(37)51(47-35-15-7-5-13-31(35)21-25-38(47)49)33-23-27-45-39(29-33)50(3,4)40-30-34(24-28-46(40)56(45,53)54)52-42-19-11-12-20-43(42)55-44-26-22-32-14-6-8-16-36(32)48(44)52/h5-30H,1-4H3
InChIKeyIAGDNWVRLVHELA-UHFFFAOYSA-N
MW763.00 g/mol
LogP13.51
Rot. Bonds2

About 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide

2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide (PubChem CID 139402553) has the molecular formula C50H38N2O2S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
PubChem CID139402553
Molecular FormulaC50H38N2O2S2
Molecular Weight763.00 g/mol
Exact Mass762.24
IUPAC Name2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2cc(N3c4ccccc4Sc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccc5ccccc5c43)cc21
InChIInChI=1S/C50H38N2O2S2/c1-49(2)37-17-9-10-18-41(37)51(47-35-15-7-5-13-31(35)21-25-38(47)49)33-23-27-45-39(29-33)50(3,4)40-30-34(24-28-46(40)56(45,53)54)52-42-19-11-12-20-43(42)55-44-26-22-32-14-6-8-16-36(32)48(44)52/h5-30H,1-4H3
InChIKeyIAGDNWVRLVHELA-UHFFFAOYSA-N
XLogP13.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402541
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
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
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
CID 139335250
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532
3,3',7,7'-tetrakis(9,9-dimethylacridin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771897
3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
CID 130396377
2,7-bis(9,9-diphenylacridin-10-yl)-9,9-diphenylthioxanthene 10,10-dioxide
CID 142740719

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide?
The IUPAC name of 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide (CID 139402553) is 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide.
What is the SMILES notation for 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide?
The canonical SMILES for 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide is CC1(C)c2cc(N3c4ccccc4Sc4ccc5ccccc5c43)ccc2S(=O)(=O)c2ccc(N3c4ccccc4C(C)(C)c4ccc5ccccc5c43)cc21.
What is the InChIKey of 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide?
The InChIKey is IAGDNWVRLVHELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O2S2/c1-49(2)37-17-9-10-18-41(37)51(47-35-15-7-5-13-31(35)21-25-38(47)49)33-23-27-45-39(29-33)50(3,4)40-30-34(24-28-46(40)56(45,53)54)52-42-19-11-12-20-43(42)55-44-26-22-32-14-6-8-16-36(32)48(44)52/h5-30H,1-4H3.
What are the key properties of 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide?
2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide has a molecular weight of 763.00 g/mol, XLogP of 13.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide is sourced from PubChem (CID 139402553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).