3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine

C62H58N2 — CID 139043266

IUPAC3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1
InChIInChI=1S/2C31H29N/c2*1-20-15-22(3)30(23(4)16-20)28-10-7-11-29(31-24(5)17-21(2)18-25(31)6)27(28)13-12-26-9-8-14-32-19-26/h2*7-11,14-19H,1-6H3
InChIKeyFBHJYPLQOYPXDL-UHFFFAOYSA-N
MW831.16 g/mol
LogP15.33
Rot. Bonds4

About 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine

3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine (PubChem CID 139043266) has the molecular formula C62H58N2 and a molecular weight of 831.16 g/mol. Its IUPAC name is 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine
PubChem CID139043266
Molecular FormulaC62H58N2
Molecular Weight831.16 g/mol
Exact Mass830.46
IUPAC Name3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1
InChIInChI=1S/2C31H29N/c2*1-20-15-22(3)30(23(4)16-20)28-10-7-11-29(31-24(5)17-21(2)18-25(31)6)27(28)13-12-26-9-8-14-32-19-26/h2*7-11,14-19H,1-6H3
InChIKeyFBHJYPLQOYPXDL-UHFFFAOYSA-N
XLogP15.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine?
The IUPAC name of 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine (CID 139043266) is 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C#Cc2cccnc2)c(C)c1.
What is the InChIKey of 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine?
The InChIKey is FBHJYPLQOYPXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H29N/c2*1-20-15-22(3)30(23(4)16-20)28-10-7-11-29(31-24(5)17-21(2)18-25(31)6)27(28)13-12-26-9-8-14-32-19-26/h2*7-11,14-19H,1-6H3.
What are the key properties of 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine?
3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine has a molecular weight of 831.16 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 139043266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).