2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine

C56H82N4O — CID 70426420

IUPAC2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
SMILESCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCCCCC)cn4)cc3)C3CCC(CCCCC)CC3)C3CCC(CCCCC)CC3)cc2)cn1
InChIInChI=1S/C56H82N4O/c1-5-9-13-17-21-51-39-59-53(41-57-51)45-31-35-49(36-32-45)55(47-27-23-43(24-28-47)19-15-11-7-3)61-56(48-29-25-44(26-30-48)20-16-12-8-4)50-37-33-46(34-38-50)54-42-58-52(40-60-54)22-18-14-10-6-2/h31-44,47-48,55-56H,5-30H2,1-4H3
InChIKeyMJJVWWWTABBXGN-UHFFFAOYSA-N
MW827.30 g/mol
LogP16.42
Rot. Bonds26

About 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine

2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine (PubChem CID 70426420) has the molecular formula C56H82N4O and a molecular weight of 827.30 g/mol. Its IUPAC name is 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine.

Molecular Properties

Compound Name2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
PubChem CID70426420
Molecular FormulaC56H82N4O
Molecular Weight827.30 g/mol
Exact Mass826.65
IUPAC Name2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
SMILESCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCCCCC)cn4)cc3)C3CCC(CCCCC)CC3)C3CCC(CCCCC)CC3)cc2)cn1
InChIInChI=1S/C56H82N4O/c1-5-9-13-17-21-51-39-59-53(41-57-51)45-31-35-49(36-32-45)55(47-27-23-43(24-28-47)19-15-11-7-3)61-56(48-29-25-44(26-30-48)20-16-12-8-4)50-37-33-46(34-38-50)54-42-58-52(40-60-54)22-18-14-10-6-2/h31-44,47-48,55-56H,5-30H2,1-4H3
InChIKeyMJJVWWWTABBXGN-UHFFFAOYSA-N
XLogP16.42
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.30
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
CID 70426312
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrazine
CID 19859608
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine?
The IUPAC name of 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine (CID 70426420) is 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine.
What is the SMILES notation for 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine?
The canonical SMILES for 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine is CCCCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCCCCC)cn4)cc3)C3CCC(CCCCC)CC3)C3CCC(CCCCC)CC3)cc2)cn1.
What is the InChIKey of 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine?
The InChIKey is MJJVWWWTABBXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N4O/c1-5-9-13-17-21-51-39-59-53(41-57-51)45-31-35-49(36-32-45)55(47-27-23-43(24-28-47)19-15-11-7-3)61-56(48-29-25-44(26-30-48)20-16-12-8-4)50-37-33-46(34-38-50)54-42-58-52(40-60-54)22-18-14-10-6-2/h31-44,47-48,55-56H,5-30H2,1-4H3.
What are the key properties of 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine?
2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine has a molecular weight of 827.30 g/mol, XLogP of 16.42, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine is sourced from PubChem (CID 70426420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).