2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol

C40H43N5O — CID 140902945

IUPAC2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol
SMILESCc1ccnc(C)c1N(c1cccc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3C)c1)c1ccccn1
InChIInChI=1S/C40H43N5O/c1-25-19-21-41-26(2)36(25)45(34-18-10-11-20-42-34)29-15-12-14-27(22-29)30-16-13-17-33-35(30)43-38(44(33)9)31-23-28(39(3,4)5)24-32(37(31)46)40(6,7)8/h10-24,46H,1-9H3
InChIKeyYIEFVLOEBGRQLF-UHFFFAOYSA-N
MW609.82 g/mol
LogP10.08
Rot. Bonds5

About 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol (PubChem CID 140902945) has the molecular formula C40H43N5O and a molecular weight of 609.82 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol
PubChem CID140902945
Molecular FormulaC40H43N5O
Molecular Weight609.82 g/mol
Exact Mass609.35
IUPAC Name2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol
SMILESCc1ccnc(C)c1N(c1cccc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3C)c1)c1ccccn1
InChIInChI=1S/C40H43N5O/c1-25-19-21-41-26(2)36(25)45(34-18-10-11-20-42-34)29-15-12-14-27(22-29)30-16-13-17-33-35(30)43-38(44(33)9)31-23-28(39(3,4)5)24-32(37(31)46)40(6,7)8/h10-24,46H,1-9H3
InChIKeyYIEFVLOEBGRQLF-UHFFFAOYSA-N
XLogP10.08
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164743078
2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931695
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-[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-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140874072
2,4-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864887
2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol
CID 140874050
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832886
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[3-methyl-7-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylphenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864631

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol (CID 140902945) is 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol is Cc1ccnc(C)c1N(c1cccc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3C)c1)c1ccccn1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol?
The InChIKey is YIEFVLOEBGRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O/c1-25-19-21-41-26(2)36(25)45(34-18-10-11-20-42-34)29-15-12-14-27(22-29)30-16-13-17-33-35(30)43-38(44(33)9)31-23-28(39(3,4)5)24-32(37(31)46)40(6,7)8/h10-24,46H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol has a molecular weight of 609.82 g/mol, XLogP of 10.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-1-methylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 140902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).