5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline

C40H25BrN6 — CID 155195997

IUPAC5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C40H25BrN6/c41-34-22-32(35-7-1-9-37-36(35)8-4-20-44-37)21-33(23-34)40-46-38(28-14-10-26(11-15-28)30-5-2-18-42-24-30)45-39(47-40)29-16-12-27(13-17-29)31-6-3-19-43-25-31/h1-25H
InChIKeyXCHCOLLFWQYURW-UHFFFAOYSA-N
MW669.59 g/mol
LogP9.97
Rot. Bonds6

About 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline

5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline (PubChem CID 155195997) has the molecular formula C40H25BrN6 and a molecular weight of 669.59 g/mol. Its IUPAC name is 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline.

Molecular Properties

Compound Name5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline
PubChem CID155195997
Molecular FormulaC40H25BrN6
Molecular Weight669.59 g/mol
Exact Mass668.13
IUPAC Name5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C40H25BrN6/c41-34-22-32(35-7-1-9-37-36(35)8-4-20-44-37)21-33(23-34)40-46-38(28-14-10-26(11-15-28)30-5-2-18-42-24-30)45-39(47-40)29-16-12-27(13-17-29)31-6-3-19-43-25-31/h1-25H
InChIKeyXCHCOLLFWQYURW-UHFFFAOYSA-N
XLogP9.97
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.59
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline?
The IUPAC name of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline (CID 155195997) is 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline.
What is the SMILES notation for 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline?
The canonical SMILES for 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline is Brc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline?
The InChIKey is XCHCOLLFWQYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BrN6/c41-34-22-32(35-7-1-9-37-36(35)8-4-20-44-37)21-33(23-34)40-46-38(28-14-10-26(11-15-28)30-5-2-18-42-24-30)45-39(47-40)29-16-12-27(13-17-29)31-6-3-19-43-25-31/h1-25H.
What are the key properties of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline?
5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline has a molecular weight of 669.59 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]quinoline is sourced from PubChem (CID 155195997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).