8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline

C38H28F2N4 — CID 145277086

IUPAC8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline
SMILESCC1(c2ccccc2)N=C(c2ccccc2)NC(c2ccc3c(c2)C(F)(F)c2cc(C4=C5N=CC=CC5CC=C4)ccc2-3)=N1
InChIInChI=1S/C38H28F2N4/c1-37(28-14-6-3-7-15-28)43-35(25-10-4-2-5-11-25)42-36(44-37)27-18-20-31-30-19-17-26(22-32(30)38(39,40)33(31)23-27)29-16-8-12-24-13-9-21-41-34(24)29/h2-11,13-24H,12H2,1H3,(H,42,43,44)
InChIKeyHPQBYJRCWYMVJQ-UHFFFAOYSA-N
MW578.67 g/mol
LogP8.40
Rot. Bonds4

About 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline

8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline (PubChem CID 145277086) has the molecular formula C38H28F2N4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline.

Molecular Properties

Compound Name8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline
PubChem CID145277086
Molecular FormulaC38H28F2N4
Molecular Weight578.67 g/mol
Exact Mass578.23
IUPAC Name8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline
SMILESCC1(c2ccccc2)N=C(c2ccccc2)NC(c2ccc3c(c2)C(F)(F)c2cc(C4=C5N=CC=CC5CC=C4)ccc2-3)=N1
InChIInChI=1S/C38H28F2N4/c1-37(28-14-6-3-7-15-28)43-35(25-10-4-2-5-11-25)42-36(44-37)27-18-20-31-30-19-17-26(22-32(30)38(39,40)33(31)23-27)29-16-8-12-24-13-9-21-41-34(24)29/h2-11,13-24H,12H2,1H3,(H,42,43,44)
InChIKeyHPQBYJRCWYMVJQ-UHFFFAOYSA-N
XLogP8.40
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline?
The IUPAC name of 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline (CID 145277086) is 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline.
What is the SMILES notation for 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline?
The canonical SMILES for 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline is CC1(c2ccccc2)N=C(c2ccccc2)NC(c2ccc3c(c2)C(F)(F)c2cc(C4=C5N=CC=CC5CC=C4)ccc2-3)=N1.
What is the InChIKey of 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline?
The InChIKey is HPQBYJRCWYMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2N4/c1-37(28-14-6-3-7-15-28)43-35(25-10-4-2-5-11-25)42-36(44-37)27-18-20-31-30-19-17-26(22-32(30)38(39,40)33(31)23-27)29-16-8-12-24-13-9-21-41-34(24)29/h2-11,13-24H,12H2,1H3,(H,42,43,44).
What are the key properties of 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline?
8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline has a molecular weight of 578.67 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline is sourced from PubChem (CID 145277086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).