1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole

C38H39N3O2 — CID 155651329

IUPAC1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
SMILESCC(C)(C)c1cccc(N2CN(c3cc(Oc4cccc(Oc5ccccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C38H39N3O2/c1-37(2,3)27-13-11-14-29(21-27)40-26-41(35-18-8-7-17-34(35)40)30-22-28(38(4,5)6)23-33(24-30)42-31-15-12-16-32(25-31)43-36-19-9-10-20-39-36/h7-25H,26H2,1-6H3
InChIKeyFRHCOOROWBJWQN-UHFFFAOYSA-N
MW569.75 g/mol
LogP10.51
Rot. Bonds6

About 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole

1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole (PubChem CID 155651329) has the molecular formula C38H39N3O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
PubChem CID155651329
Molecular FormulaC38H39N3O2
Molecular Weight569.75 g/mol
Exact Mass569.30
IUPAC Name1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
SMILESCC(C)(C)c1cccc(N2CN(c3cc(Oc4cccc(Oc5ccccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C38H39N3O2/c1-37(2,3)27-13-11-14-29(21-27)40-26-41(35-18-8-7-17-34(35)40)30-22-28(38(4,5)6)23-33(24-30)42-31-15-12-16-32(25-31)43-36-19-9-10-20-39-36/h7-25H,26H2,1-6H3
InChIKeyFRHCOOROWBJWQN-UHFFFAOYSA-N
XLogP10.51
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-5-[(2-pyridin-2-yl-4-pyridinyl)oxy]phenyl]-3-pyridin-2-yl-2H-benzimidazole
CID 165377327
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
1-pyridin-2-yl-3-[3-[3-[3-[4-[3-[3-[3-(3-pyridin-2-yl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzimidazol-1-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-2H-benzimidazole
CID 166007124
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
CID 155650771
9-[1-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]imidazol-4-yl]carbazole
CID 158386761
1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole
CID 176723944
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 162102791
5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652553

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole?
The IUPAC name of 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole (CID 155651329) is 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole is CC(C)(C)c1cccc(N2CN(c3cc(Oc4cccc(Oc5ccccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole?
The InChIKey is FRHCOOROWBJWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O2/c1-37(2,3)27-13-11-14-29(21-27)40-26-41(35-18-8-7-17-34(35)40)30-22-28(38(4,5)6)23-33(24-30)42-31-15-12-16-32(25-31)43-36-19-9-10-20-39-36/h7-25H,26H2,1-6H3.
What are the key properties of 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole?
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole has a molecular weight of 569.75 g/mol, XLogP of 10.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole is sourced from PubChem (CID 155651329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).