3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide

C68H44N2O4S4 — CID 130396377

IUPAC3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21
InChIInChI=1S/C68H44N2O4S4/c71-77(72)63-35-19-17-33-59(63)75-61-39-37-49(41-65(61)77)69-55-31-15-13-29-51(55)67(45-21-5-1-6-22-45,46-23-7-2-8-24-46)53-43-58-54(44-57(53)69)68(47-25-9-3-10-26-47,48-27-11-4-12-28-48)52-30-14-16-32-56(52)70(58)50-38-40-62-66(42-50)78(73,74)64-36-20-18-34-60(64)76-62/h1-44H
InChIKeyOTEZTBJMQKPGED-UHFFFAOYSA-N
MW1081.38 g/mol
LogP16.61
Rot. Bonds6

About 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide

3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide (PubChem CID 130396377) has the molecular formula C68H44N2O4S4 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide.

Molecular Properties

Compound Name3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
PubChem CID130396377
Molecular FormulaC68H44N2O4S4
Molecular Weight1081.38 g/mol
Exact Mass1080.22
IUPAC Name3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Sc2ccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21
InChIInChI=1S/C68H44N2O4S4/c71-77(72)63-35-19-17-33-59(63)75-61-39-37-49(41-65(61)77)69-55-31-15-13-29-51(55)67(45-21-5-1-6-22-45,46-23-7-2-8-24-46)53-43-58-54(44-57(53)69)68(47-25-9-3-10-26-47,48-27-11-4-12-28-48)52-30-14-16-32-56(52)70(58)50-38-40-62-66(42-50)78(73,74)64-36-20-18-34-60(64)76-62/h1-44H
InChIKeyOTEZTBJMQKPGED-UHFFFAOYSA-N
XLogP16.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide with MolForge

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Related Compounds

2-[5-(10,10-dioxophenoxathiin-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]phenoxathiine 10,10-dioxide
CID 130396372
2,7-bis(9,9-diphenylacridin-10-yl)-9,9-diphenylthioxanthene 10,10-dioxide
CID 142740719
9-phenyl-9-(9,9,10-triphenylacridin-2-yl)thioxanthene 10,10-dioxide
CID 140898981
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
9,9-dimethyl-3-phenothiazin-10-ylthioxanthene 10,10-dioxide
CID 130397699
2-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)dibenzothiophene 5,5-dioxide
CID 139574739
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
CID 130396356
2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
CID 139335250
10-phenyl-2-(9-phenylthioxanthen-9-yl)spiro[acridine-9,9'-fluorene]
CID 140899042
CID 144851701
CID 144851701
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188

Frequently Asked Questions

What is the IUPAC name of 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide?
The IUPAC name of 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide (CID 130396377) is 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide.
What is the SMILES notation for 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide?
The canonical SMILES for 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide is O=S1(=O)c2ccccc2Sc2ccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccc4c(c3)S(=O)(=O)c3ccccc3S4)cc21.
What is the InChIKey of 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide?
The InChIKey is OTEZTBJMQKPGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2O4S4/c71-77(72)63-35-19-17-33-59(63)75-61-39-37-49(41-65(61)77)69-55-31-15-13-29-51(55)67(45-21-5-1-6-22-45,46-23-7-2-8-24-46)53-43-58-54(44-57(53)69)68(47-25-9-3-10-26-47,48-27-11-4-12-28-48)52-30-14-16-32-56(52)70(58)50-38-40-62-66(42-50)78(73,74)64-36-20-18-34-60(64)76-62/h1-44H.
What are the key properties of 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide?
3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide has a molecular weight of 1081.38 g/mol, XLogP of 16.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(10,10-dioxothianthren-2-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thianthrene 5,5-dioxide is sourced from PubChem (CID 130396377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).