2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol

C44H40N2O — CID 165162060

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol (PubChem CID 165162060) has the molecular formula C44H40N2O and a molecular weight of 612.82 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• PubChem CID: 165162060
• Molecular Formula: C44H40N2O
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.31
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• SMILES: C#Cc1ccccc1-c1ccnc(-c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)c2)c1
• InChI: InChI=1S/C44H40N2O/c1-8-29-14-9-10-17-37(29)30-20-21-45-39(25-30)31-15-13-16-32(22-31)40-26-34(27-41(46-40)38-18-11-12-19-42(38)47)33-23-35(43(2,3)4)28-36(24-33)44(5,6)7/h1,9-28,47H,2-7H3
• InChIKey: NBCZWUSSJUSMQJ-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol (CID 165162060) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol is C#Cc1ccccc1-c1ccnc(-c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)c2)c1.

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The InChIKey is NBCZWUSSJUSMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O/c1-8-29-14-9-10-17-37(29)30-20-21-45-39(25-30)31-15-13-16-32(22-31)40-26-34(27-41(46-40)38-18-11-12-19-42(38)47)33-23-35(43(2,3)4)28-36(24-33)44(5,6)7/h1,9-28,47H,2-7H3.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol has a molecular weight of 612.82 g/mol, XLogP of 11.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 165162060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).