2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

C41H37N3O2 — CID 177110014

IUPAC2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccncc4)cc4c(C(C)(C)C)ccnc34)c2)c2nc(-c3ccccc3O)oc2c1
InChIInChI=1S/C41H37N3O2/c1-40(2,3)29-23-32(38-36(24-29)46-39(44-38)30-12-7-8-13-35(30)45)27-11-9-10-26(20-27)31-21-28(25-14-17-42-18-15-25)22-33-34(41(4,5)6)16-19-43-37(31)33/h7-24,45H,1-6H3
InChIKeyQEVKHECQAGBVQS-UHFFFAOYSA-N
MW603.77 g/mol
LogP10.74
Rot. Bonds4

About 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110014) has the molecular formula C41H37N3O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
PubChem CID177110014
Molecular FormulaC41H37N3O2
Molecular Weight603.77 g/mol
Exact Mass603.29
IUPAC Name2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccncc4)cc4c(C(C)(C)C)ccnc34)c2)c2nc(-c3ccccc3O)oc2c1
InChIInChI=1S/C41H37N3O2/c1-40(2,3)29-23-32(38-36(24-29)46-39(44-38)30-12-7-8-13-35(30)45)27-11-9-10-26(20-27)31-21-28(25-14-17-42-18-15-25)22-33-34(41(4,5)6)16-19-43-37(31)33/h7-24,45H,1-6H3
InChIKeyQEVKHECQAGBVQS-UHFFFAOYSA-N
XLogP10.74
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110032
2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110969
2-[4-[3-(4-tert-butyl-6-methylquinolin-8-yl)benzene-2-id-1-yl]-6-pyridin-3-yl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110149
4-tert-butyl-2-[1-tert-butyl-4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol
CID 177110284
2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110020
2-[4-[3-(6-tert-butylquinolin-8-yl)-5-phenylbenzene-2-id-1-yl]-6-phenyl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110090
4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177109950
2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol
CID 177110250
4-tert-butyl-2-[4-[3-[6-tert-butyl-4-(4-tert-butylphenyl)quinolin-8-yl]benzene-2-id-1-yl]-6-phenyl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110611
4-tert-butyl-2-[4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]-6-[3,5-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110955
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-naphthalen-1-yl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110960
2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)-5-methylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110229

Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110014) is 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccncc4)cc4c(C(C)(C)C)ccnc34)c2)c2nc(-c3ccccc3O)oc2c1.
What is the InChIKey of 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is QEVKHECQAGBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O2/c1-40(2,3)29-23-32(38-36(24-29)46-39(44-38)30-12-7-8-13-35(30)45)27-11-9-10-26(20-27)31-21-28(25-14-17-42-18-15-25)22-33-34(41(4,5)6)16-19-43-37(31)33/h7-24,45H,1-6H3.
What are the key properties of 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 603.77 g/mol, XLogP of 10.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).