2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol

C49H39N3O2 — CID 176815404

IUPAC2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc4ccccc4c3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C49H39N3O2/c1-49(2,3)35-24-26-41(40(29-35)30-13-5-4-6-14-30)52-42-22-12-21-36(44(42)50-47(52)39-25-23-31-15-7-10-20-38(31)46(39)53)32-17-11-18-34(27-32)48-51-45-37-19-9-8-16-33(37)28-43(45)54-48/h4-27,29,43,45,53H,28H2,1-3H3/t43-,45+/m1/s1
InChIKeyOAMCCIYMEPDZQX-WRAGFZGTSA-N
MW701.87 g/mol
LogP11.63
Rot. Bonds5

About 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol

2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol (PubChem CID 176815404) has the molecular formula C49H39N3O2 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol
PubChem CID176815404
Molecular FormulaC49H39N3O2
Molecular Weight701.87 g/mol
Exact Mass701.30
IUPAC Name2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc4ccccc4c3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C49H39N3O2/c1-49(2,3)35-24-26-41(40(29-35)30-13-5-4-6-14-30)52-42-22-12-21-36(44(42)50-47(52)39-25-23-31-15-7-10-20-38(31)46(39)53)32-17-11-18-34(27-32)48-51-45-37-19-9-8-16-33(37)28-43(45)54-48/h4-27,29,43,45,53H,28H2,1-3H3/t43-,45+/m1/s1
InChIKeyOAMCCIYMEPDZQX-WRAGFZGTSA-N
XLogP11.63
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol with MolForge

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Related Compounds

(1S,4R,6R)-2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4,6-ditert-butylcyclohex-2-en-1-ol
CID 176815455
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 162783177
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[6-[3-[1-(4-tert-butyl-2-phenylphenyl)-2-(2-hydroxyphenyl)benzimidazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-yl]phenol
CID 176622942
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831896
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783255
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol
CID 176838641
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783662
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783113
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162784151
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[3-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol
CID 164713272
2-[4-[3-tert-butyl-5-[4-[4-(3-methylpentan-3-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-(2-phenylphenyl)phenol
CID 164713152
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 163783547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol?
The IUPAC name of 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol (CID 176815404) is 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol.
What is the SMILES notation for 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol?
The canonical SMILES for 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol is CC(C)(C)c1ccc(-n2c(-c3ccc4ccccc4c3O)nc3c(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol?
The InChIKey is OAMCCIYMEPDZQX-WRAGFZGTSA-N. The full InChI is InChI=1S/C49H39N3O2/c1-49(2,3)35-24-26-41(40(29-35)30-13-5-4-6-14-30)52-42-22-12-21-36(44(42)50-47(52)39-25-23-31-15-7-10-20-38(31)46(39)53)32-17-11-18-34(27-32)48-51-45-37-19-9-8-16-33(37)28-43(45)54-48/h4-27,29,43,45,53H,28H2,1-3H3/t43-,45+/m1/s1.
What are the key properties of 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol?
2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol has a molecular weight of 701.87 g/mol, XLogP of 11.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]naphthalen-1-ol is sourced from PubChem (CID 176815404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).