2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine

C36H27BrN4 — CID 172991970

IUPAC2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccc(Br)cc21
InChIInChI=1S/C36H27BrN4/c1-36(2)29-15-9-10-16-31(29)41(32-22-19-27(37)23-30(32)36)28-20-17-26(18-21-28)35-39-33(24-11-5-3-6-12-24)38-34(40-35)25-13-7-4-8-14-25/h3-23H,1-2H3
InChIKeyQDIRQRCGOTXLOJ-UHFFFAOYSA-N
MW595.54 g/mol
LogP9.74
Rot. Bonds4

About 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine

2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine (PubChem CID 172991970) has the molecular formula C36H27BrN4 and a molecular weight of 595.54 g/mol. Its IUPAC name is 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine.

Molecular Properties

Compound Name2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
PubChem CID172991970
Molecular FormulaC36H27BrN4
Molecular Weight595.54 g/mol
Exact Mass594.14
IUPAC Name2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccc(Br)cc21
InChIInChI=1S/C36H27BrN4/c1-36(2)29-15-9-10-16-31(29)41(32-22-19-27(37)23-30(32)36)28-20-17-26(18-21-28)35-39-33(24-11-5-3-6-12-24)38-34(40-35)25-13-7-4-8-14-25/h3-23H,1-2H3
InChIKeyQDIRQRCGOTXLOJ-UHFFFAOYSA-N
XLogP9.74
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine?
The IUPAC name of 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine (CID 172991970) is 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine.
What is the SMILES notation for 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine?
The canonical SMILES for 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine is CC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccc(Br)cc21.
What is the InChIKey of 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine?
The InChIKey is QDIRQRCGOTXLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BrN4/c1-36(2)29-15-9-10-16-31(29)41(32-22-19-27(37)23-30(32)36)28-20-17-26(18-21-28)35-39-33(24-11-5-3-6-12-24)38-34(40-35)25-13-7-4-8-14-25/h3-23H,1-2H3.
What are the key properties of 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine?
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine has a molecular weight of 595.54 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine is sourced from PubChem (CID 172991970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).