2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine

C43H49NO — CID 157200367

IUPAC2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine
SMILESCCCCCC(CC)c1ccc(-c2cc(Oc3cccc(-c4ccccn4)c3)cc(-c3ccc(C(C)CCCC)cc3)c2)cc1
InChIInChI=1S/C43H49NO/c1-5-8-10-15-33(7-3)35-23-25-37(26-24-35)40-28-39(36-21-19-34(20-22-36)32(4)14-9-6-2)30-42(31-40)45-41-17-13-16-38(29-41)43-18-11-12-27-44-43/h11-13,16-33H,5-10,14-15H2,1-4H3
InChIKeyGZMKFDGSUUSMQI-UHFFFAOYSA-N
MW595.87 g/mol
LogP13.24
Rot. Bonds15

About 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine

2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine (PubChem CID 157200367) has the molecular formula C43H49NO and a molecular weight of 595.87 g/mol. Its IUPAC name is 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine
PubChem CID157200367
Molecular FormulaC43H49NO
Molecular Weight595.87 g/mol
Exact Mass595.38
IUPAC Name2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine
SMILESCCCCCC(CC)c1ccc(-c2cc(Oc3cccc(-c4ccccn4)c3)cc(-c3ccc(C(C)CCCC)cc3)c2)cc1
InChIInChI=1S/C43H49NO/c1-5-8-10-15-33(7-3)35-23-25-37(26-24-35)40-28-39(36-21-19-34(20-22-36)32(4)14-9-6-2)30-42(31-40)45-41-17-13-16-38(29-41)43-18-11-12-27-44-43/h11-13,16-33H,5-10,14-15H2,1-4H3
InChIKeyGZMKFDGSUUSMQI-UHFFFAOYSA-N
XLogP13.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-octan-2-ylphenyl)pyridine
CID 76764597
1-hexan-2-yl-4-phenylbenzene
CID 57161678
2-[3-(3-butan-2-ylphenyl)phenyl]pyridine
CID 140586014
2-[3-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562263
2-(3-pyridin-3-yloxyphenyl)pyridine
CID 123250920
2-(3-propan-2-yloxyphenyl)pyridine
CID 70320352
2-[3-methoxy-5-[(2R)-pentan-2-yl]phenyl]pyridine
CID 162398238
2-[3-(3-butylphenyl)phenyl]pyridine
CID 58401104
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
2-[3-(3-pyridin-2-yloxyphenoxy)phenyl]pyridine
CID 67464516
2-[3-(2-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562312
octan-3-ylbenzene
CID 519547

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine?
The IUPAC name of 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine (CID 157200367) is 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine.
What is the SMILES notation for 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine?
The canonical SMILES for 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine is CCCCCC(CC)c1ccc(-c2cc(Oc3cccc(-c4ccccn4)c3)cc(-c3ccc(C(C)CCCC)cc3)c2)cc1.
What is the InChIKey of 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine?
The InChIKey is GZMKFDGSUUSMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49NO/c1-5-8-10-15-33(7-3)35-23-25-37(26-24-35)40-28-39(36-21-19-34(20-22-36)32(4)14-9-6-2)30-42(31-40)45-41-17-13-16-38(29-41)43-18-11-12-27-44-43/h11-13,16-33H,5-10,14-15H2,1-4H3.
What are the key properties of 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine?
2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine has a molecular weight of 595.87 g/mol, XLogP of 13.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-hexan-2-ylphenyl)-5-(4-octan-3-ylphenyl)phenoxy]phenyl]pyridine is sourced from PubChem (CID 157200367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).