3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

C42H33N3O2 — CID 164742926

IUPAC3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCn1c(-c2cc3c(cc2O)CCCC3)nc2c(-c3cc(-c4cc(Cc5ccccc5)ccn4)cc4c3oc3ccccc34)cccc21
InChIInChI=1S/C42H33N3O2/c1-45-37-16-9-15-32(40(37)44-42(45)35-22-28-12-5-6-13-29(28)25-38(35)46)34-24-30(23-33-31-14-7-8-17-39(31)47-41(33)34)36-21-27(18-19-43-36)20-26-10-3-2-4-11-26/h2-4,7-11,14-19,21-25,46H,5-6,12-13,20H2,1H3
InChIKeyZSQKHRRDBXSBIH-UHFFFAOYSA-N
MW611.75 g/mol
LogP10.04
Rot. Bonds5

About 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 164742926) has the molecular formula C42H33N3O2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID164742926
Molecular FormulaC42H33N3O2
Molecular Weight611.75 g/mol
Exact Mass611.26
IUPAC Name3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCn1c(-c2cc3c(cc2O)CCCC3)nc2c(-c3cc(-c4cc(Cc5ccccc5)ccn4)cc4c3oc3ccccc34)cccc21
InChIInChI=1S/C42H33N3O2/c1-45-37-16-9-15-32(40(37)44-42(45)35-22-28-12-5-6-13-29(28)25-38(35)46)34-24-30(23-33-31-14-7-8-17-39(31)47-41(33)34)36-21-27(18-19-43-36)20-26-10-3-2-4-11-26/h2-4,7-11,14-19,21-25,46H,5-6,12-13,20H2,1H3
InChIKeyZSQKHRRDBXSBIH-UHFFFAOYSA-N
XLogP10.04
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140833006
2,4-ditert-butyl-6-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832052
4-(3-benzylphenyl)-2-[4-[2-[4-(4-fluorophenyl)-2-pyridinyl]-3H-dibenzofuran-3-id-4-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
CID 164742165
2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylbenzimidazol-2-yl]phenol
CID 171420101
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
2-[1-methyl-4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]benzimidazol-2-yl]-4-phenylphenol
CID 140906000
2-[4-[3-[4-(4-benzylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]phenol
CID 164742366
2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832469
2-[4-[3-([1]benzofuro[2,3-c]pyridin-1-yl)-5-(3-benzylphenyl)phenyl]-1-phenylbenzimidazol-2-yl]-6-phenylphenol
CID 164742898
2-[4-(3-isoquinolin-1-ylnaphthalen-1-yl)-1-methylbenzimidazol-2-yl]phenol
CID 166057478
2-[1-phenyl-4-[4-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 162783143
2-[1-(2,6-dimethylphenyl)-4-[4-(2,6-diphenylphenyl)dibenzofuran-2-yl]benzimidazol-2-yl]-5,6-dihydrobenzo[h]quinolin-10-ol
CID 171734333

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 164742926) is 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cn1c(-c2cc3c(cc2O)CCCC3)nc2c(-c3cc(-c4cc(Cc5ccccc5)ccn4)cc4c3oc3ccccc34)cccc21.
What is the InChIKey of 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is ZSQKHRRDBXSBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O2/c1-45-37-16-9-15-32(40(37)44-42(45)35-22-28-12-5-6-13-29(28)25-38(35)46)34-24-30(23-33-31-14-7-8-17-39(31)47-41(33)34)36-21-27(18-19-43-36)20-26-10-3-2-4-11-26/h2-4,7-11,14-19,21-25,46H,5-6,12-13,20H2,1H3.
What are the key properties of 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 611.75 g/mol, XLogP of 10.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-benzyl-2-pyridinyl)dibenzofuran-4-yl]-1-methylbenzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 164742926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).