2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine

C41H41N3OS — CID 118081918

IUPAC2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine
SMILESC=C(/C=C\C=C(/CC)Oc1cccc(-c2c(C)ccc3c2sc2ccccc23)n1)c1cn(-c2c(C(C)C)cccc2C(C)C)cn1
InChIInChI=1S/C41H41N3OS/c1-8-30(15-11-14-28(6)36-24-44(25-42-36)40-31(26(2)3)17-12-18-32(40)27(4)5)45-38-21-13-19-35(43-38)39-29(7)22-23-34-33-16-9-10-20-37(33)46-41(34)39/h9-27H,6,8H2,1-5,7H3/b14-11-,30-15+
InChIKeyBBGNURNRMOCRTD-MDOANENXSA-N
MW623.87 g/mol
LogP11.80
Rot. Bonds10

About 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine

2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine (PubChem CID 118081918) has the molecular formula C41H41N3OS and a molecular weight of 623.87 g/mol. Its IUPAC name is 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine
PubChem CID118081918
Molecular FormulaC41H41N3OS
Molecular Weight623.87 g/mol
Exact Mass623.30
IUPAC Name2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine
SMILESC=C(/C=C\C=C(/CC)Oc1cccc(-c2c(C)ccc3c2sc2ccccc23)n1)c1cn(-c2c(C(C)C)cccc2C(C)C)cn1
InChIInChI=1S/C41H41N3OS/c1-8-30(15-11-14-28(6)36-24-44(25-42-36)40-31(26(2)3)17-12-18-32(40)27(4)5)45-38-21-13-19-35(43-38)39-29(7)22-23-34-33-16-9-10-20-37(33)46-41(34)39/h9-27H,6,8H2,1-5,7H3/b14-11-,30-15+
InChIKeyBBGNURNRMOCRTD-MDOANENXSA-N
XLogP11.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine?
The IUPAC name of 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine (CID 118081918) is 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine?
The canonical SMILES for 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine is C=C(/C=C\C=C(/CC)Oc1cccc(-c2c(C)ccc3c2sc2ccccc23)n1)c1cn(-c2c(C(C)C)cccc2C(C)C)cn1.
What is the InChIKey of 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine?
The InChIKey is BBGNURNRMOCRTD-MDOANENXSA-N. The full InChI is InChI=1S/C41H41N3OS/c1-8-30(15-11-14-28(6)36-24-44(25-42-36)40-31(26(2)3)17-12-18-32(40)27(4)5)45-38-21-13-19-35(43-38)39-29(7)22-23-34-33-16-9-10-20-37(33)46-41(34)39/h9-27H,6,8H2,1-5,7H3/b14-11-,30-15+.
What are the key properties of 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine?
2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine has a molecular weight of 623.87 g/mol, XLogP of 11.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 118081918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).