2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol

C43H43N3O2 — CID 140833031

IUPAC2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
SMILESCn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)CCCC5)c4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C43H43N3O2/c1-42(2,3)27-23-32(39(47)33(24-27)43(4,5)6)41-45-38-28(15-12-17-36(38)46(41)7)26-21-30-29-14-9-11-18-37(29)48-40(30)31(22-26)35-20-19-25-13-8-10-16-34(25)44-35/h9,11-12,14-15,17-24,47H,8,10,13,16H2,1-7H3
InChIKeyRWRAQHZHTGVDPI-UHFFFAOYSA-N
MW633.84 g/mol
LogP11.05
Rot. Bonds3

About 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol (PubChem CID 140833031) has the molecular formula C43H43N3O2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
PubChem CID140833031
Molecular FormulaC43H43N3O2
Molecular Weight633.84 g/mol
Exact Mass633.34
IUPAC Name2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol
SMILESCn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)CCCC5)c4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C43H43N3O2/c1-42(2,3)27-23-32(39(47)33(24-27)43(4,5)6)41-45-38-28(15-12-17-36(38)46(41)7)26-21-30-29-14-9-11-18-37(29)48-40(30)31(22-26)35-20-19-25-13-8-10-16-34(25)44-35/h9,11-12,14-15,17-24,47H,8,10,13,16H2,1-7H3
InChIKeyRWRAQHZHTGVDPI-UHFFFAOYSA-N
XLogP11.05
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832469
2,4-ditert-butyl-6-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832052
2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylbenzimidazol-2-yl]phenol
CID 171420101
3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164742926
2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol
CID 140906006
2-[4-[3-([1]benzofuro[2,3-b]pyridin-2-yl)-5-phenylbenzene-2-id-1-yl]-1-methylbenzimidazol-2-yl]-4,6-ditert-butylphenol;2-tert-butyl-4-methyl-6-[1-methyl-4-[3-phenyl-5-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(5,6,7,8-tetrahydroisoquinolin-3-yl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(5,6,7,8-tetrahydroquinolin-2-yl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-methyl-4-[4-(4-phenyl-5-trimethylsilyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]benzimidazol-2-yl]phenol;platinum
CID 162213734
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-methyl-4-trimethylsilyl-2-pyridinyl)phenyl]-1-methylbenzimidazol-2-yl]phenol
CID 140931879
2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-5-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832113
2-[4-[3-([1]benzofuro[2,3-c]pyridin-1-yl)-5-tert-butylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 162783195
11-[4-(5-tert-butyl-2-pyridinyl)dibenzofuran-2-yl]-5,5,6,6-tetramethylbenzimidazolo[2,1-a]isoquinolin-1-ol
CID 162493985
2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931921
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[2-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 162783141

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol (CID 140833031) is 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol is Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)CCCC5)c4oc5ccccc5c4c3)cccc21.
What is the InChIKey of 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol?
The InChIKey is RWRAQHZHTGVDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O2/c1-42(2,3)27-23-32(39(47)33(24-27)43(4,5)6)41-45-38-28(15-12-17-36(38)46(41)7)26-21-30-29-14-9-11-18-37(29)48-40(30)31(22-26)35-20-19-25-13-8-10-16-34(25)44-35/h9,11-12,14-15,17-24,47H,8,10,13,16H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol has a molecular weight of 633.84 g/mol, XLogP of 11.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-methyl-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)dibenzofuran-2-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140833031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).