2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide

C45H33NO2S2 — CID 139335250

IUPAC2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
SMILESCC1(C)c2ccccc2N(c2ccc3cc4c(cc3c2)Cc2ccc(-c3ccc5c(c3)Sc3ccccc3S5(=O)=O)cc2C4)c2ccccc21
InChIInChI=1S/C45H33NO2S2/c1-45(2)37-9-3-5-11-39(37)46(40-12-6-4-10-38(40)45)36-19-17-30-23-33-24-32-21-28(15-16-29(32)22-34(33)25-35(30)26-36)31-18-20-44-42(27-31)49-41-13-7-8-14-43(41)50(44,47)48/h3-21,23,25-27H,22,24H2,1-2H3
InChIKeyOPNLXYDLLKLFEI-UHFFFAOYSA-N
MW683.90 g/mol
LogP11.41
Rot. Bonds2

About 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide

2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide (PubChem CID 139335250) has the molecular formula C45H33NO2S2 and a molecular weight of 683.90 g/mol. Its IUPAC name is 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide.

Molecular Properties

Compound Name2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
PubChem CID139335250
Molecular FormulaC45H33NO2S2
Molecular Weight683.90 g/mol
Exact Mass683.20
IUPAC Name2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide
SMILESCC1(C)c2ccccc2N(c2ccc3cc4c(cc3c2)Cc2ccc(-c3ccc5c(c3)Sc3ccccc3S5(=O)=O)cc2C4)c2ccccc21
InChIInChI=1S/C45H33NO2S2/c1-45(2)37-9-3-5-11-39(37)46(40-12-6-4-10-38(40)45)36-19-17-30-23-33-24-32-21-28(15-16-29(32)22-34(33)25-35(30)26-36)31-18-20-44-42(27-31)49-41-13-7-8-14-43(41)50(44,47)48/h3-21,23,25-27H,22,24H2,1-2H3
InChIKeyOPNLXYDLLKLFEI-UHFFFAOYSA-N
XLogP11.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
10,10-dimethyl-9H-anthracene;9,9-dimethyl-10-naphthalen-2-ylacridine
CID 164974789
2-benzo[a]phenothiazin-12-yl-7-(7,7-dimethylbenzo[c]acridin-12-yl)-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402553
10-[8-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-5,12-dihydrotetracen-2-yl]-9,9-dimethylacridine;2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide;8-[4-(3,5-dimethylphenyl)-6-ethylquinolin-8-yl]-N,N-bis(4-methylphenyl)-6,11-dihydrotetracen-2-amine;8-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-N,N-bis(3-methylphenyl)-6,11-dihydrotetracen-2-amine;5-[8-(4-methyl-N-(4-methylphenyl)anilino)-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
CID 161249741
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-[6-(9,9-dimethylacridin-10-yl)-9,9-dimethylxanthen-3-yl]dibenzothiophene 5,5-dioxide
CID 134579078
2-(9,9-dimethylacridin-10-yl)phenoxathiine 10,10-dioxide
CID 130397726
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-3-yl]-9,9-dimethylacridine
CID 153150378
10-naphthalen-2-ylphenothiazine 5,5-dioxide
CID 141391078
2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402541
5-(8-phenoxazin-10-yl-5,12-dihydrotetracen-2-yl)benzene-1,3-dicarbonitrile
CID 139335324

Frequently Asked Questions

What is the IUPAC name of 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide?
The IUPAC name of 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide (CID 139335250) is 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide.
What is the SMILES notation for 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide?
The canonical SMILES for 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide is CC1(C)c2ccccc2N(c2ccc3cc4c(cc3c2)Cc2ccc(-c3ccc5c(c3)Sc3ccccc3S5(=O)=O)cc2C4)c2ccccc21.
What is the InChIKey of 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide?
The InChIKey is OPNLXYDLLKLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NO2S2/c1-45(2)37-9-3-5-11-39(37)46(40-12-6-4-10-38(40)45)36-19-17-30-23-33-24-32-21-28(15-16-29(32)22-34(33)25-35(30)26-36)31-18-20-44-42(27-31)49-41-13-7-8-14-43(41)50(44,47)48/h3-21,23,25-27H,22,24H2,1-2H3.
What are the key properties of 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide?
2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide has a molecular weight of 683.90 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(9,9-dimethylacridin-10-yl)-5,12-dihydrotetracen-2-yl]thianthrene 5,5-dioxide is sourced from PubChem (CID 139335250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).