10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine

C33H27F5N2 — CID 155041876

IUPAC10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine
SMILESCC1=C(F)NC2C(F)=C(F)C(F)=C(F)C2=C1c1c(C)c(C)c(C)c(C)c1N1c2ccccc2Cc2ccccc21
InChIInChI=1S/C33H27F5N2/c1-15-16(2)18(4)32(40-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)40)25(17(15)3)24-19(5)33(38)39-31-26(24)27(34)28(35)29(36)30(31)37/h6-13,31,39H,14H2,1-5H3
InChIKeyVNMIJLLSIFHUDU-UHFFFAOYSA-N
MW546.58 g/mol
LogP9.54
Rot. Bonds2

About 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine

10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine (PubChem CID 155041876) has the molecular formula C33H27F5N2 and a molecular weight of 546.58 g/mol. Its IUPAC name is 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine.

Molecular Properties

Compound Name10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine
PubChem CID155041876
Molecular FormulaC33H27F5N2
Molecular Weight546.58 g/mol
Exact Mass546.21
IUPAC Name10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine
SMILESCC1=C(F)NC2C(F)=C(F)C(F)=C(F)C2=C1c1c(C)c(C)c(C)c(C)c1N1c2ccccc2Cc2ccccc21
InChIInChI=1S/C33H27F5N2/c1-15-16(2)18(4)32(40-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)40)25(17(15)3)24-19(5)33(38)39-31-26(24)27(34)28(35)29(36)30(31)37/h6-13,31,39H,14H2,1-5H3
InChIKeyVNMIJLLSIFHUDU-UHFFFAOYSA-N
XLogP9.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine?
The IUPAC name of 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine (CID 155041876) is 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine.
What is the SMILES notation for 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine?
The canonical SMILES for 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine is CC1=C(F)NC2C(F)=C(F)C(F)=C(F)C2=C1c1c(C)c(C)c(C)c(C)c1N1c2ccccc2Cc2ccccc21.
What is the InChIKey of 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine?
The InChIKey is VNMIJLLSIFHUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5N2/c1-15-16(2)18(4)32(40-22-12-8-6-10-20(22)14-21-11-7-9-13-23(21)40)25(17(15)3)24-19(5)33(38)39-31-26(24)27(34)28(35)29(36)30(31)37/h6-13,31,39H,14H2,1-5H3.
What are the key properties of 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine?
10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine has a molecular weight of 546.58 g/mol, XLogP of 9.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine is sourced from PubChem (CID 155041876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).