2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol

C40H25N3O3 — CID 140902857

IUPAC2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol
SMILESOc1cc2oc3ccccc3c2cc1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C40H25N3O3/c44-34-24-36-32(31-16-6-7-19-35(31)45-36)23-37(34)46-40-42-39-30(17-9-18-33(39)43(40)28-13-2-1-3-14-28)26-11-8-12-27(22-26)38-29-15-5-4-10-25(29)20-21-41-38/h1-24,44H
InChIKeyYACGUQQXIFCGLL-UHFFFAOYSA-N
MW595.66 g/mol
LogP10.31
Rot. Bonds5

About 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol

2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol (PubChem CID 140902857) has the molecular formula C40H25N3O3 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol.

Molecular Properties

Compound Name2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol
PubChem CID140902857
Molecular FormulaC40H25N3O3
Molecular Weight595.66 g/mol
Exact Mass595.19
IUPAC Name2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol
SMILESOc1cc2oc3ccccc3c2cc1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C40H25N3O3/c44-34-24-36-32(31-16-6-7-19-35(31)45-36)23-37(34)46-40-42-39-30(17-9-18-33(39)43(40)28-13-2-1-3-14-28)26-11-8-12-27(22-26)38-29-15-5-4-10-25(29)20-21-41-38/h1-24,44H
InChIKeyYACGUQQXIFCGLL-UHFFFAOYSA-N
XLogP10.31
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol
CID 140902835
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 162783704
3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
CID 162783614
2-[4-[3-([1]benzofuro[2,3-c]pyridin-1-yl)-5-(3-benzylphenyl)phenyl]-1-phenylbenzimidazol-2-yl]-6-phenylphenol
CID 164742898
4-[1-phenyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]oxydibenzofuran-3-ol;4-[1-phenyl-4-[3-(4-phenyl-2-pyridinyl)benzene-2-id-1-yl]benzimidazol-2-yl]oxydibenzofuran-3-ol;4-[1-phenyl-4-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)benzimidazol-2-yl]oxydibenzofuran-3-ol;4-[1-phenyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzimidazol-2-yl]oxydibenzofuran-3-ol;platinum
CID 159407650
2-[4-[3-(17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)-5-phenylphenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 162784223
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 162783397
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
4-[3-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572654
2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 162783165
1-[7-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 139342651
1-dibenzofuran-3-yl-9-phenylcarbazole
CID 137466533

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol?
The IUPAC name of 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol (CID 140902857) is 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol.
What is the SMILES notation for 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol?
The canonical SMILES for 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol is Oc1cc2oc3ccccc3c2cc1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1.
What is the InChIKey of 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol?
The InChIKey is YACGUQQXIFCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O3/c44-34-24-36-32(31-16-6-7-19-35(31)45-36)23-37(34)46-40-42-39-30(17-9-18-33(39)43(40)28-13-2-1-3-14-28)26-11-8-12-27(22-26)38-29-15-5-4-10-25(29)20-21-41-38/h1-24,44H.
What are the key properties of 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol?
2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol has a molecular weight of 595.66 g/mol, XLogP of 10.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzofuran-3-ol is sourced from PubChem (CID 140902857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).