2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol

C44H35N5O — CID 140831982

IUPAC2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C44H35N5O/c1-44(2,3)33-26-31(25-32(27-33)36-21-12-13-24-45-36)34-20-14-22-38-41(34)48-43(35-19-10-11-23-39(35)50)49(38)40-28-37(29-15-6-4-7-16-29)46-42(47-40)30-17-8-5-9-18-30/h4-28,50H,1-3H3
InChIKeyRTJNWDZXCNHBJY-UHFFFAOYSA-N
MW649.80 g/mol
LogP10.55
Rot. Bonds6

About 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol

2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol (PubChem CID 140831982) has the molecular formula C44H35N5O and a molecular weight of 649.80 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol
PubChem CID140831982
Molecular FormulaC44H35N5O
Molecular Weight649.80 g/mol
Exact Mass649.28
IUPAC Name2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C44H35N5O/c1-44(2,3)33-26-31(25-32(27-33)36-21-12-13-24-45-36)34-20-14-22-38-41(34)48-43(35-19-10-11-23-39(35)50)49(38)40-28-37(29-15-6-4-7-16-29)46-42(47-40)30-17-8-5-9-18-30/h4-28,50H,1-3H3
InChIKeyRTJNWDZXCNHBJY-UHFFFAOYSA-N
XLogP10.55
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
2-[4-[3-tert-butyl-5-[4-[9-(3,5-dipyridin-2-ylphenyl)carbazol-1-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093698
4-tert-butyl-2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(2,6-diphenyl-4-pyridinyl)benzimidazol-2-yl]phenol;4-tert-butyl-2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(4,6-diphenyl-2-pyridinyl)benzimidazol-2-yl]phenol;2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol;2-[4-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(4,6-diphenylpyrimidin-2-yl)benzimidazol-2-yl]phenol;platinum
CID 158937722
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153481572
3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 162783714
4-[4-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylphenyl]-1-methylbenzimidazol-2-yl]pyridin-3-ol
CID 140864701
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(3,4-dimethyl-5-phenylphenyl)benzimidazol-2-yl]phenol
CID 163682700
3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-ol
CID 162783287
5-deuterio-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 171424937
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
2-[4-[3-(3,5-ditert-butylphenyl)-5-(5-trimethylsilyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 140833081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol (CID 140831982) is 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol?
The InChIKey is RTJNWDZXCNHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5O/c1-44(2,3)33-26-31(25-32(27-33)36-21-12-13-24-45-36)34-20-14-22-38-41(34)48-43(35-19-10-11-23-39(35)50)49(38)40-28-37(29-15-6-4-7-16-29)46-42(47-40)30-17-8-5-9-18-30/h4-28,50H,1-3H3.
What are the key properties of 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol?
2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol has a molecular weight of 649.80 g/mol, XLogP of 10.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).