2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide

C60H38N2OS3 — CID 155772051

IUPAC2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide
SMILESO=S12(c3ccccc3-c3cc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccc31)c1ccccc1-c1cc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)ccc12
InChIInChI=1S/C60H38N2OS3/c63-66(57-23-11-1-13-45(57)47-37-41(29-35-59(47)66)39-25-31-43(32-26-39)61-49-15-3-7-19-53(49)64-54-20-8-4-16-50(54)61)58-24-12-2-14-46(58)48-38-42(30-36-60(48)66)40-27-33-44(34-28-40)62-51-17-5-9-21-55(51)65-56-22-10-6-18-52(56)62/h1-38H
InChIKeyJGCKTSSTIBQCBW-UHFFFAOYSA-N
MW899.18 g/mol
LogP17.21
Rot. Bonds4

About 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide

2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide (PubChem CID 155772051) has the molecular formula C60H38N2OS3 and a molecular weight of 899.18 g/mol. Its IUPAC name is 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide.

Molecular Properties

Compound Name2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide
PubChem CID155772051
Molecular FormulaC60H38N2OS3
Molecular Weight899.18 g/mol
Exact Mass898.21
IUPAC Name2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide
SMILESO=S12(c3ccccc3-c3cc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccc31)c1ccccc1-c1cc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)ccc12
InChIInChI=1S/C60H38N2OS3/c63-66(57-23-11-1-13-45(57)47-37-41(29-35-59(47)66)39-25-31-43(32-26-39)61-49-15-3-7-19-53(49)64-54-20-8-4-16-50(54)61)58-24-12-2-14-46(58)48-38-42(30-36-60(48)66)40-27-33-44(34-28-40)62-51-17-5-9-21-55(51)65-56-22-10-6-18-52(56)62/h1-38H
InChIKeyJGCKTSSTIBQCBW-UHFFFAOYSA-N
XLogP17.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.18
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2'-bis[4-(10-phenylphenazin-5-yl)phenyl]-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771971
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
10-[4-[6-(4-phenothiazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenothiazine
CID 137467162
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
10-(4-thiophen-2-ylphenyl)phenothiazine
CID 142724599
2,2',8,8'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771876
10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine
CID 126598912
10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
CID 122433873
10-[4-(5,9,9-triphenylfluoren-2-yl)phenyl]phenothiazine
CID 155153839
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532
3-(4-fluorophenyl)-7-phenyl-10-(4-phenylphenyl)phenothiazine
CID 71004008
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068

Frequently Asked Questions

What is the IUPAC name of 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The IUPAC name of 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide (CID 155772051) is 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide.
What is the SMILES notation for 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The canonical SMILES for 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide is O=S12(c3ccccc3-c3cc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccc31)c1ccccc1-c1cc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)ccc12.
What is the InChIKey of 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
The InChIKey is JGCKTSSTIBQCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2OS3/c63-66(57-23-11-1-13-45(57)47-37-41(29-35-59(47)66)39-25-31-43(32-26-39)61-49-15-3-7-19-53(49)64-54-20-8-4-16-50(54)61)58-24-12-2-14-46(58)48-38-42(30-36-60(48)66)40-27-33-44(34-28-40)62-51-17-5-9-21-55(51)65-56-22-10-6-18-52(56)62/h1-38H.
What are the key properties of 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide?
2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide has a molecular weight of 899.18 g/mol, XLogP of 17.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide is sourced from PubChem (CID 155772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).