4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine

C39H32N2OS — CID 139363688

IUPAC4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine
SMILESC#C[C@@](c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H32N2OS/c1-5-39(36-20-11-12-22-41-36,34-19-10-9-18-33(34)28-14-7-6-8-15-28)31-16-13-17-32(25-31)42-37-24-29(27-43-37)35-26-30(21-23-40-35)38(2,3)4/h1,6-27H,2-4H3/t39-/m0/s1
InChIKeyLROAAYKLMQFWHG-KDXMTYKHSA-N
MW576.77 g/mol
LogP9.93
Rot. Bonds7

About 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine

4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine (PubChem CID 139363688) has the molecular formula C39H32N2OS and a molecular weight of 576.77 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine
PubChem CID139363688
Molecular FormulaC39H32N2OS
Molecular Weight576.77 g/mol
Exact Mass576.22
IUPAC Name4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine
SMILESC#C[C@@](c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H32N2OS/c1-5-39(36-20-11-12-22-41-36,34-19-10-9-18-33(34)28-14-7-6-8-15-28)31-16-13-17-32(25-31)42-37-24-29(27-43-37)35-26-30(21-23-40-35)38(2,3)4/h1,6-27H,2-4H3/t39-/m0/s1
InChIKeyLROAAYKLMQFWHG-KDXMTYKHSA-N
XLogP9.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine (CID 139363688) is 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine is C#C[C@@](c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?
The InChIKey is LROAAYKLMQFWHG-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H32N2OS/c1-5-39(36-20-11-12-22-41-36,34-19-10-9-18-33(34)28-14-7-6-8-15-28)31-16-13-17-32(25-31)42-37-24-29(27-43-37)35-26-30(21-23-40-35)38(2,3)4/h1,6-27H,2-4H3/t39-/m0/s1.
What are the key properties of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?
4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine has a molecular weight of 576.77 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine is sourced from PubChem (CID 139363688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).