2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine

C52H72N2O — CID 70426109

IUPAC2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C52H72N2O/c1-5-9-11-13-15-41-21-35-49(53-37-41)43-27-31-47(32-28-43)51(45-23-17-39(7-3)18-24-45)55-52(46-25-19-40(8-4)20-26-46)48-33-29-44(30-34-48)50-36-22-42(38-54-50)16-14-12-10-6-2/h21-22,27-40,45-46,51-52H,5-20,23-26H2,1-4H3
InChIKeyGKYJYZMHQBWFSC-UHFFFAOYSA-N
MW741.16 g/mol
LogP15.29
Rot. Bonds20

About 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine

2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine (PubChem CID 70426109) has the molecular formula C52H72N2O and a molecular weight of 741.16 g/mol. Its IUPAC name is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine
PubChem CID70426109
Molecular FormulaC52H72N2O
Molecular Weight741.16 g/mol
Exact Mass740.56
IUPAC Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C52H72N2O/c1-5-9-11-13-15-41-21-35-49(53-37-41)43-27-31-47(32-28-43)51(45-23-17-39(7-3)18-24-45)55-52(46-25-19-40(8-4)20-26-46)48-33-29-44(30-34-48)50-36-22-42(38-54-50)16-14-12-10-6-2/h21-22,27-40,45-46,51-52H,5-20,23-26H2,1-4H3
InChIKeyGKYJYZMHQBWFSC-UHFFFAOYSA-N
XLogP15.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.16
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine?
The IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine (CID 70426109) is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine.
What is the SMILES notation for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine?
The canonical SMILES for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine is CCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine?
The InChIKey is GKYJYZMHQBWFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2O/c1-5-9-11-13-15-41-21-35-49(53-37-41)43-27-31-47(32-28-43)51(45-23-17-39(7-3)18-24-45)55-52(46-25-19-40(8-4)20-26-46)48-33-29-44(30-34-48)50-36-22-42(38-54-50)16-14-12-10-6-2/h21-22,27-40,45-46,51-52H,5-20,23-26H2,1-4H3.
What are the key properties of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine?
2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine has a molecular weight of 741.16 g/mol, XLogP of 15.29, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-hexyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-hexylpyridine is sourced from PubChem (CID 70426109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).