2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine

C53H69N — CID 158776807

IUPAC2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H69N/c1-48(2,3)40-23-36(24-41(31-40)49(4,5)6)34-20-19-21-35(22-34)37-29-46(38-25-42(50(7,8)9)32-43(26-38)51(10,11)12)54-47(30-37)39-27-44(52(13,14)15)33-45(28-39)53(16,17)18/h19-33H,1-18H3
InChIKeyAUPRMQVAMMTQHJ-UHFFFAOYSA-N
MW720.14 g/mol
LogP15.53
Rot. Bonds4

About 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine

2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine (PubChem CID 158776807) has the molecular formula C53H69N and a molecular weight of 720.14 g/mol. Its IUPAC name is 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
PubChem CID158776807
Molecular FormulaC53H69N
Molecular Weight720.14 g/mol
Exact Mass719.54
IUPAC Name2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H69N/c1-48(2,3)40-23-36(24-41(31-40)49(4,5)6)34-20-19-21-35(22-34)37-29-46(38-25-42(50(7,8)9)32-43(26-38)51(10,11)12)54-47(30-37)39-27-44(52(13,14)15)33-45(28-39)53(16,17)18/h19-33H,1-18H3
InChIKeyAUPRMQVAMMTQHJ-UHFFFAOYSA-N
XLogP15.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.14
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine?
The IUPAC name of 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine (CID 158776807) is 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine.
What is the SMILES notation for 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine?
The canonical SMILES for 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine is CC(C)(C)c1cc(-c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine?
The InChIKey is AUPRMQVAMMTQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N/c1-48(2,3)40-23-36(24-41(31-40)49(4,5)6)34-20-19-21-35(22-34)37-29-46(38-25-42(50(7,8)9)32-43(26-38)51(10,11)12)54-47(30-37)39-27-44(52(13,14)15)33-45(28-39)53(16,17)18/h19-33H,1-18H3.
What are the key properties of 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine?
2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine has a molecular weight of 720.14 g/mol, XLogP of 15.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine is sourced from PubChem (CID 158776807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).