2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole

C62H44N4O4 — CID 19968810

IUPAC2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(C45CC6(c7ccc(-c8nc9ccccc9o8)cc7)CC(c7ccc(-c8nc9ccccc9o8)cc7)(C4)CC(c4ccc(-c7nc8ccccc8o7)cc4)(C5)C6)cc3)nc2c1
InChIInChI=1S/C62H44N4O4/c1-5-13-51-47(9-1)63-55(67-51)39-17-25-43(26-18-39)59-33-60(44-27-19-40(20-28-44)56-64-48-10-2-6-14-52(48)68-56)36-61(34-59,45-29-21-41(22-30-45)57-65-49-11-3-7-15-53(49)69-57)38-62(35-59,37-60)46-31-23-42(24-32-46)58-66-50-12-4-8-16-54(50)70-58/h1-32H,33-38H2
InChIKeyMZVCVRPVNJYVKK-UHFFFAOYSA-N
MW909.06 g/mol
LogP15.35
Rot. Bonds8

About 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole

2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole (PubChem CID 19968810) has the molecular formula C62H44N4O4 and a molecular weight of 909.06 g/mol. Its IUPAC name is 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole
PubChem CID19968810
Molecular FormulaC62H44N4O4
Molecular Weight909.06 g/mol
Exact Mass908.34
IUPAC Name2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(C45CC6(c7ccc(-c8nc9ccccc9o8)cc7)CC(c7ccc(-c8nc9ccccc9o8)cc7)(C4)CC(c4ccc(-c7nc8ccccc8o7)cc4)(C5)C6)cc3)nc2c1
InChIInChI=1S/C62H44N4O4/c1-5-13-51-47(9-1)63-55(67-51)39-17-25-43(26-18-39)59-33-60(44-27-19-40(20-28-44)56-64-48-10-2-6-14-52(48)68-56)36-61(34-59,45-29-21-41(22-30-45)57-65-49-11-3-7-15-53(49)69-57)38-62(35-59,37-60)46-31-23-42(24-32-46)58-66-50-12-4-8-16-54(50)70-58/h1-32H,33-38H2
InChIKeyMZVCVRPVNJYVKK-UHFFFAOYSA-N
XLogP15.35
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole (CID 19968810) is 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(C45CC6(c7ccc(-c8nc9ccccc9o8)cc7)CC(c7ccc(-c8nc9ccccc9o8)cc7)(C4)CC(c4ccc(-c7nc8ccccc8o7)cc4)(C5)C6)cc3)nc2c1.
What is the InChIKey of 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole?
The InChIKey is MZVCVRPVNJYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4O4/c1-5-13-51-47(9-1)63-55(67-51)39-17-25-43(26-18-39)59-33-60(44-27-19-40(20-28-44)56-64-48-10-2-6-14-52(48)68-56)36-61(34-59,45-29-21-41(22-30-45)57-65-49-11-3-7-15-53(49)69-57)38-62(35-59,37-60)46-31-23-42(24-32-46)58-66-50-12-4-8-16-54(50)70-58/h1-32H,33-38H2.
What are the key properties of 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole?
2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole has a molecular weight of 909.06 g/mol, XLogP of 15.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5,7-tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 19968810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).