5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine

C42H33N3 — CID 59412018

IUPAC5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine
SMILESCc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C)nc5)c4)cc(-c4cccc(-c5ccc(C)nc5)c4)c3)c2)cn1
InChIInChI=1S/C42H33N3/c1-28-13-16-37(25-43-28)31-7-4-10-34(19-31)40-22-41(35-11-5-8-32(20-35)38-17-14-29(2)44-26-38)24-42(23-40)36-12-6-9-33(21-36)39-18-15-30(3)45-27-39/h4-27H,1-3H3
InChIKeyKSQMTRIHSZGLQL-UHFFFAOYSA-N
MW579.75 g/mol
LogP10.80
Rot. Bonds6

About 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine

5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine (PubChem CID 59412018) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine
PubChem CID59412018
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine
SMILESCc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C)nc5)c4)cc(-c4cccc(-c5ccc(C)nc5)c4)c3)c2)cn1
InChIInChI=1S/C42H33N3/c1-28-13-16-37(25-43-28)31-7-4-10-34(19-31)40-22-41(35-11-5-8-32(20-35)38-17-14-29(2)44-26-38)24-42(23-40)36-12-6-9-33(21-36)39-18-15-30(3)45-27-39/h4-27H,1-3H3
InChIKeyKSQMTRIHSZGLQL-UHFFFAOYSA-N
XLogP10.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine?
The IUPAC name of 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine (CID 59412018) is 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine.
What is the SMILES notation for 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine?
The canonical SMILES for 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine is Cc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C)nc5)c4)cc(-c4cccc(-c5ccc(C)nc5)c4)c3)c2)cn1.
What is the InChIKey of 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine?
The InChIKey is KSQMTRIHSZGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-28-13-16-37(25-43-28)31-7-4-10-34(19-31)40-22-41(35-11-5-8-32(20-35)38-17-14-29(2)44-26-38)24-42(23-40)36-12-6-9-33(21-36)39-18-15-30(3)45-27-39/h4-27H,1-3H3.
What are the key properties of 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine?
5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine has a molecular weight of 579.75 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine is sourced from PubChem (CID 59412018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).