5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole

C58H58N4O4 — CID 22960149

IUPAC5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc2oc(-c3cc(-c4nc5cc(C6CCCCC6)ccc5o4)c(-c4nc5cc(C6CCCCC6)ccc5o4)cc3-c3nc4cc(C5CCCCC5)ccc4o3)nc2cc1C1CCCCC1
InChIInChI=1S/C58H58N4O4/c1-5-13-35(14-6-1)39-21-25-51-47(29-39)59-55(63-51)43-33-45(57-61-49-31-41(23-27-53(49)65-57)37-17-9-3-10-18-37)46(58-62-50-32-42(24-28-54(50)66-58)38-19-11-4-12-20-38)34-44(43)56-60-48-30-40(22-26-52(48)64-56)36-15-7-2-8-16-36/h21-38H,1-20H2
InChIKeyVWYUIGQHMRMWEA-UHFFFAOYSA-N
MW875.13 g/mol
LogP17.11
Rot. Bonds8

About 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole

5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 22960149) has the molecular formula C58H58N4O4 and a molecular weight of 875.13 g/mol. Its IUPAC name is 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID22960149
Molecular FormulaC58H58N4O4
Molecular Weight875.13 g/mol
Exact Mass874.45
IUPAC Name5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc2oc(-c3cc(-c4nc5cc(C6CCCCC6)ccc5o4)c(-c4nc5cc(C6CCCCC6)ccc5o4)cc3-c3nc4cc(C5CCCCC5)ccc4o3)nc2cc1C1CCCCC1
InChIInChI=1S/C58H58N4O4/c1-5-13-35(14-6-1)39-21-25-51-47(29-39)59-55(63-51)43-33-45(57-61-49-31-41(23-27-53(49)65-57)37-17-9-3-10-18-37)46(58-62-50-32-42(24-28-54(50)66-58)38-19-11-4-12-20-38)34-44(43)56-60-48-30-40(22-26-52(48)64-56)36-15-7-2-8-16-36/h21-38H,1-20H2
InChIKeyVWYUIGQHMRMWEA-UHFFFAOYSA-N
XLogP17.11
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.13
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole (CID 22960149) is 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole is c1cc2oc(-c3cc(-c4nc5cc(C6CCCCC6)ccc5o4)c(-c4nc5cc(C6CCCCC6)ccc5o4)cc3-c3nc4cc(C5CCCCC5)ccc4o3)nc2cc1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is VWYUIGQHMRMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4O4/c1-5-13-35(14-6-1)39-21-25-51-47(29-39)59-55(63-51)43-33-45(57-61-49-31-41(23-27-53(49)65-57)37-17-9-3-10-18-37)46(58-62-50-32-42(24-28-54(50)66-58)38-19-11-4-12-20-38)34-44(43)56-60-48-30-40(22-26-52(48)64-56)36-15-7-2-8-16-36/h21-38H,1-20H2.
What are the key properties of 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 875.13 g/mol, XLogP of 17.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[2,4,5-tris(5-cyclohexyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 22960149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).