4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol

C51H54N2O3S — CID 176584121

IUPAC4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6nccc7cc(CC(C)(C)C)sc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4o3)c2c1C
InChIInChI=1S/C51H54N2O3S/c1-27(2)36-14-13-15-37(28(3)4)43(36)39-17-16-38(46-47(39)56-49(53-46)44-40(54)18-19-41-42(44)29(5)30(6)55-41)32-22-33(24-34(23-32)51(10,11)12)45-48-31(20-21-52-45)25-35(57-48)26-50(7,8)9/h13-25,27-28,54H,26H2,1-12H3
InChIKeyDNVBOSQSBKSZIN-UHFFFAOYSA-N
MW775.07 g/mol
LogP15.31
Rot. Bonds7

About 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol

4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol (PubChem CID 176584121) has the molecular formula C51H54N2O3S and a molecular weight of 775.07 g/mol. Its IUPAC name is 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol.

Molecular Properties

Compound Name4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
PubChem CID176584121
Molecular FormulaC51H54N2O3S
Molecular Weight775.07 g/mol
Exact Mass774.39
IUPAC Name4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6nccc7cc(CC(C)(C)C)sc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4o3)c2c1C
InChIInChI=1S/C51H54N2O3S/c1-27(2)36-14-13-15-37(28(3)4)43(36)39-17-16-38(46-47(39)56-49(53-46)44-40(54)18-19-41-42(44)29(5)30(6)55-41)32-22-33(24-34(23-32)51(10,11)12)45-48-31(20-21-52-45)25-35(57-48)26-50(7,8)9/h13-25,27-28,54H,26H2,1-12H3
InChIKeyDNVBOSQSBKSZIN-UHFFFAOYSA-N
XLogP15.31
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.07
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol with MolForge

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Launch Full Analysis

Related Compounds

6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol
CID 140968610
CID 164771996
CID 164771996
CID 164772027
CID 164772027
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 164772054
CID 164772114
CID 164772114
2,4-ditert-butyl-6-[4-[8-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 164772136
2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 164772158
2,4-ditert-butyl-6-[4-[8-[4-(4,4-dimethylcyclohexyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 164772165
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline
CID 167124578
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170395452
1-Tert-butyl-3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-2-ol;platinum
CID 171468296
4-Tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-ol;platinum
CID 171468391

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The IUPAC name of 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol (CID 176584121) is 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol.
What is the SMILES notation for 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The canonical SMILES for 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol is Cc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6nccc7cc(CC(C)(C)C)sc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4o3)c2c1C.
What is the InChIKey of 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The InChIKey is DNVBOSQSBKSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N2O3S/c1-27(2)36-14-13-15-37(28(3)4)43(36)39-17-16-38(46-47(39)56-49(53-46)44-40(54)18-19-41-42(44)29(5)30(6)55-41)32-22-33(24-34(23-32)51(10,11)12)45-48-31(20-21-52-45)25-35(57-48)26-50(7,8)9/h13-25,27-28,54H,26H2,1-12H3.
What are the key properties of 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol has a molecular weight of 775.07 g/mol, XLogP of 15.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol is sourced from PubChem (CID 176584121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).