5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole

C30H32N2O2 — CID 20612830

IUPAC5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole
SMILESCc1cc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)c(C)cc5o4)cc3)nc2cc1C(C)(C)C
InChIInChI=1S/C30H32N2O2/c1-17-13-25-23(15-21(17)29(3,4)5)31-27(33-25)19-9-11-20(12-10-19)28-32-24-16-22(30(6,7)8)18(2)14-26(24)34-28/h9-16H,1-8H3
InChIKeyIUMMGVONBDQBOY-UHFFFAOYSA-N
MW452.60 g/mol
LogP8.51
Rot. Bonds2

About 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole

5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole (PubChem CID 20612830) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole
PubChem CID20612830
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole
SMILESCc1cc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)c(C)cc5o4)cc3)nc2cc1C(C)(C)C
InChIInChI=1S/C30H32N2O2/c1-17-13-25-23(15-21(17)29(3,4)5)31-27(33-25)19-9-11-20(12-10-19)28-32-24-16-22(30(6,7)8)18(2)14-26(24)34-28/h9-16H,1-8H3
InChIKeyIUMMGVONBDQBOY-UHFFFAOYSA-N
XLogP8.51
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole (CID 20612830) is 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole is Cc1cc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)c(C)cc5o4)cc3)nc2cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole?
The InChIKey is IUMMGVONBDQBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-17-13-25-23(15-21(17)29(3,4)5)31-27(33-25)19-9-11-20(12-10-19)28-32-24-16-22(30(6,7)8)18(2)14-26(24)34-28/h9-16H,1-8H3.
What are the key properties of 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole?
5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole has a molecular weight of 452.60 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-(5-tert-butyl-6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 20612830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).