2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol

C41H31N3O — CID 164727607

IUPAC2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(-c4ccccn4)c3)cccc2n1-c1ccc2c(c1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C41H31N3O/c45-38-17-4-3-13-35(38)40-43-39-34(27-11-7-12-28(21-27)36-15-5-6-20-42-36)14-8-16-37(39)44(40)33-19-18-31-25-41(26-32(31)22-33)23-29-9-1-2-10-30(29)24-41/h1-22,45H,23-26H2
InChIKeySPUJMOWZHOXBND-UHFFFAOYSA-N
MW581.72 g/mol
LogP9.01
Rot. Bonds4

About 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol

2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol (PubChem CID 164727607) has the molecular formula C41H31N3O and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol
PubChem CID164727607
Molecular FormulaC41H31N3O
Molecular Weight581.72 g/mol
Exact Mass581.25
IUPAC Name2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(-c4ccccn4)c3)cccc2n1-c1ccc2c(c1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C41H31N3O/c45-38-17-4-3-13-35(38)40-43-39-34(27-11-7-12-28(21-27)36-15-5-6-20-42-36)14-8-16-37(39)44(40)33-19-18-31-25-41(26-32(31)22-33)23-29-9-1-2-10-30(29)24-41/h1-22,45H,23-26H2
InChIKeySPUJMOWZHOXBND-UHFFFAOYSA-N
XLogP9.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-deuterio-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 171424937
2-[1-phenyl-4-(3-phenyl-5-pyridin-2-ylphenyl)imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864557
4-(N-phenylanilino)-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140906004
9,9-dimethyl-3-[1-phenyl-4-(3-phenyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]fluoren-2-ol
CID 162783267
2-[1-(4-benzylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164742712
2-[4-[3-(5,6-dideuterio-4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 171424927
2-[1-methyl-4-(3-pyridin-2-ylphenyl)imidazo[4,5-c]pyridin-2-yl]phenol
CID 137305162
2-[1-phenyl-4-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864857
4-[1-methyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]pyridin-3-ol
CID 140864357
2-[4-(3-tert-butyl-5-pyridin-2-ylphenyl)-1-(2,6-diphenylpyrimidin-4-yl)benzimidazol-2-yl]phenol
CID 140831982
3-deuterio-2-[1-phenyl-4-[3-(3,5,6-trideuterio-4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 171425044
2-[3-methyl-7-(3-pyridin-2-ylphenyl)imidazo[4,5-b]pyridin-2-yl]phenol
CID 140865477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol (CID 164727607) is 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cccc(-c4ccccn4)c3)cccc2n1-c1ccc2c(c1)CC1(Cc3ccccc3C1)C2.
What is the InChIKey of 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol?
The InChIKey is SPUJMOWZHOXBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3O/c45-38-17-4-3-13-35(38)40-43-39-34(27-11-7-12-28(21-27)36-15-5-6-20-42-36)14-8-16-37(39)44(40)33-19-18-31-25-41(26-32(31)22-33)23-29-9-1-2-10-30(29)24-41/h1-22,45H,23-26H2.
What are the key properties of 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol?
2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol has a molecular weight of 581.72 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyridin-2-ylphenyl)-1-(2,2'-spirobi[1,3-dihydroindene]-5-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 164727607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).