3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole

C56H44N4S — CID 146534120

IUPAC3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nsc(-c4ccc5c(c4)C(C)(C)c4ccccc4N5c4ccc(-c5ccccc5)cc4)n3)cc21
InChIInChI=1S/C56H44N4S/c1-55(2)45-19-11-13-21-49(45)59(43-29-23-39(24-30-43)37-15-7-5-8-16-37)51-33-27-41(35-47(51)55)53-57-54(61-58-53)42-28-34-52-48(36-42)56(3,4)46-20-12-14-22-50(46)60(52)44-31-25-40(26-32-44)38-17-9-6-10-18-38/h5-36H,1-4H3
InChIKeyBWLLQHCHLMOBHG-UHFFFAOYSA-N
MW805.06 g/mol
LogP15.42
Rot. Bonds6

About 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole

3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole (PubChem CID 146534120) has the molecular formula C56H44N4S and a molecular weight of 805.06 g/mol. Its IUPAC name is 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole
PubChem CID146534120
Molecular FormulaC56H44N4S
Molecular Weight805.06 g/mol
Exact Mass804.33
IUPAC Name3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nsc(-c4ccc5c(c4)C(C)(C)c4ccccc4N5c4ccc(-c5ccccc5)cc4)n3)cc21
InChIInChI=1S/C56H44N4S/c1-55(2)45-19-11-13-21-49(45)59(43-29-23-39(24-30-43)37-15-7-5-8-16-37)51-33-27-41(35-47(51)55)53-57-54(61-58-53)42-28-34-52-48(36-42)56(3,4)46-20-12-14-22-50(46)60(52)44-31-25-40(26-32-44)38-17-9-6-10-18-38/h5-36H,1-4H3
InChIKeyBWLLQHCHLMOBHG-UHFFFAOYSA-N
XLogP15.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.06
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 121245061
3,5-bis(9,9-dimethyl-10-phenylacridin-3-yl)-1,2,4-thiadiazole
CID 146534121
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethyl-10-phenylacridine
CID 118472949
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007166
2-[6-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]-9,9-dimethyl-10-phenylacridine
CID 59399596
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 134578950
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 172991970
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007170
9,9-dimethyl-10-[4-[4-methyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]acridine
CID 168805920
10-[4-(5-naphthalen-2-yl-1,2,4-thiadiazol-3-yl)phenyl]-3,7-diphenylphenoxazine
CID 146533940

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole (CID 146534120) is 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole is CC1(C)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nsc(-c4ccc5c(c4)C(C)(C)c4ccccc4N5c4ccc(-c5ccccc5)cc4)n3)cc21.
What is the InChIKey of 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole?
The InChIKey is BWLLQHCHLMOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4S/c1-55(2)45-19-11-13-21-49(45)59(43-29-23-39(24-30-43)37-15-7-5-8-16-37)51-33-27-41(35-47(51)55)53-57-54(61-58-53)42-28-34-52-48(36-42)56(3,4)46-20-12-14-22-50(46)60(52)44-31-25-40(26-32-44)38-17-9-6-10-18-38/h5-36H,1-4H3.
What are the key properties of 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole?
3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole has a molecular weight of 805.06 g/mol, XLogP of 15.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 146534120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).