2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol

C47H41N5O — CID 139429210

IUPAC2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3O)c2)cc1
InChIInChI=1S/C47H41N5O/c1-51-27-25-49-46(51)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-50-26-28-52(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(32-45(43)53)44-9-5-6-24-48-44/h3-9,14-32,53H,10-13H2,1-2H3
InChIKeyWRFDDGVMWMLUIP-UHFFFAOYSA-N
MW691.88 g/mol
LogP10.16
Rot. Bonds11

About 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol

2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol (PubChem CID 139429210) has the molecular formula C47H41N5O and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol.

Molecular Properties

Compound Name2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol
PubChem CID139429210
Molecular FormulaC47H41N5O
Molecular Weight691.88 g/mol
Exact Mass691.33
IUPAC Name2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3O)c2)cc1
InChIInChI=1S/C47H41N5O/c1-51-27-25-49-46(51)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-50-26-28-52(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(32-45(43)53)44-9-5-6-24-48-44/h3-9,14-32,53H,10-13H2,1-2H3
InChIKeyWRFDDGVMWMLUIP-UHFFFAOYSA-N
XLogP10.16
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol?
The IUPAC name of 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol (CID 139429210) is 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol.
What is the SMILES notation for 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol?
The canonical SMILES for 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol is Cn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3O)c2)cc1.
What is the InChIKey of 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol?
The InChIKey is WRFDDGVMWMLUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N5O/c1-51-27-25-49-46(51)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-50-26-28-52(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(32-45(43)53)44-9-5-6-24-48-44/h3-9,14-32,53H,10-13H2,1-2H3.
What are the key properties of 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol?
2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol has a molecular weight of 691.88 g/mol, XLogP of 10.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenol is sourced from PubChem (CID 139429210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).