2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol

C51H51N3O3 — CID 155058332

IUPAC2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)n2)c(C)cc1-c1ccc(CCO)cc1
InChIInChI=1S/C51H51N3O3/c1-31-28-46(34(4)25-43(31)40-13-7-37(8-14-40)19-22-55)49-52-50(47-29-32(2)44(26-35(47)5)41-15-9-38(10-16-41)20-23-56)54-51(53-49)48-30-33(3)45(27-36(48)6)42-17-11-39(12-18-42)21-24-57/h7-18,25-30,55-57H,19-24H2,1-6H3
InChIKeyPGHZBIOOSHXIAQ-UHFFFAOYSA-N
MW753.99 g/mol
LogP10.33
Rot. Bonds12

About 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol

2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol (PubChem CID 155058332) has the molecular formula C51H51N3O3 and a molecular weight of 753.99 g/mol. Its IUPAC name is 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol
PubChem CID155058332
Molecular FormulaC51H51N3O3
Molecular Weight753.99 g/mol
Exact Mass753.39
IUPAC Name2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)n2)c(C)cc1-c1ccc(CCO)cc1
InChIInChI=1S/C51H51N3O3/c1-31-28-46(34(4)25-43(31)40-13-7-37(8-14-40)19-22-55)49-52-50(47-29-32(2)44(26-35(47)5)41-15-9-38(10-16-41)20-23-56)54-51(53-49)48-30-33(3)45(27-36(48)6)42-17-11-39(12-18-42)21-24-57/h7-18,25-30,55-57H,19-24H2,1-6H3
InChIKeyPGHZBIOOSHXIAQ-UHFFFAOYSA-N
XLogP10.33
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol?
The IUPAC name of 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol (CID 155058332) is 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol?
The canonical SMILES for 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol is Cc1cc(-c2nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)nc(-c3cc(C)c(-c4ccc(CCO)cc4)cc3C)n2)c(C)cc1-c1ccc(CCO)cc1.
What is the InChIKey of 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol?
The InChIKey is PGHZBIOOSHXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O3/c1-31-28-46(34(4)25-43(31)40-13-7-37(8-14-40)19-22-55)49-52-50(47-29-32(2)44(26-35(47)5)41-15-9-38(10-16-41)20-23-56)54-51(53-49)48-30-33(3)45(27-36(48)6)42-17-11-39(12-18-42)21-24-57/h7-18,25-30,55-57H,19-24H2,1-6H3.
What are the key properties of 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol?
2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol has a molecular weight of 753.99 g/mol, XLogP of 10.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,6-bis[4-[4-(2-hydroxyethyl)phenyl]-2,5-dimethylphenyl]-1,3,5-triazin-2-yl]-2,5-dimethylphenyl]phenyl]ethanol is sourced from PubChem (CID 155058332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).