2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

C35H30F6N2O2 — CID 143972795

IUPAC2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(C(C)(C)C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C35H30F6N2O2/c1-31(2,3)24-14-13-23(21-9-7-8-10-22(21)24)29-42-25-17-19(11-15-27(25)44-29)33(34(36,37)38,35(39,40)41)20-12-16-28-26(18-20)43-30(45-28)32(4,5)6/h7-18H,1-6H3
InChIKeyIBODWNJNNKOBRX-UHFFFAOYSA-N
MW624.63 g/mol
LogP10.79
Rot. Bonds3

About 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (PubChem CID 143972795) has the molecular formula C35H30F6N2O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
PubChem CID143972795
Molecular FormulaC35H30F6N2O2
Molecular Weight624.63 g/mol
Exact Mass624.22
IUPAC Name2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(C(C)(C)C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C35H30F6N2O2/c1-31(2,3)24-14-13-23(21-9-7-8-10-22(21)24)29-42-25-17-19(11-15-27(25)44-29)33(34(36,37)38,35(39,40)41)20-12-16-28-26(18-20)43-30(45-28)32(4,5)6/h7-18H,1-6H3
InChIKeyIBODWNJNNKOBRX-UHFFFAOYSA-N
XLogP10.79
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
Naphth[1,2-d]oxazole, 2-methyl-
CID 66555
6-[5-(Hydroxymethyl)-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 142739914
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
3-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
CID 70681687

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (CID 143972795) is 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is CC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(C(C)(C)C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The InChIKey is IBODWNJNNKOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F6N2O2/c1-31(2,3)24-14-13-23(21-9-7-8-10-22(21)24)29-42-25-17-19(11-15-27(25)44-29)33(34(36,37)38,35(39,40)41)20-12-16-28-26(18-20)43-30(45-28)32(4,5)6/h7-18H,1-6H3.
What are the key properties of 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole has a molecular weight of 624.63 g/mol, XLogP of 10.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 143972795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).