2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole

C36H22N4O2 — CID 59999935

IUPAC2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2nc3oc4ccccc4n3c2-c2ccc(-c3c(-c4ccccc4)nc4oc5ccccc5n34)cc2)cc1
InChIInChI=1S/C36H22N4O2/c1-3-11-23(12-4-1)31-33(39-27-15-7-9-17-29(27)41-35(39)37-31)25-19-21-26(22-20-25)34-32(24-13-5-2-6-14-24)38-36-40(34)28-16-8-10-18-30(28)42-36/h1-22H
InChIKeyYHNXAXPBQKLQAP-UHFFFAOYSA-N
MW542.60 g/mol
LogP9.14
Rot. Bonds4

About 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole

2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole (PubChem CID 59999935) has the molecular formula C36H22N4O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole
PubChem CID59999935
Molecular FormulaC36H22N4O2
Molecular Weight542.60 g/mol
Exact Mass542.17
IUPAC Name2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2nc3oc4ccccc4n3c2-c2ccc(-c3c(-c4ccccc4)nc4oc5ccccc5n34)cc2)cc1
InChIInChI=1S/C36H22N4O2/c1-3-11-23(12-4-1)31-33(39-27-15-7-9-17-29(27)41-35(39)37-31)25-19-21-26(22-20-25)34-32(24-13-5-2-6-14-24)38-36-40(34)28-16-8-10-18-30(28)42-36/h1-22H
InChIKeyYHNXAXPBQKLQAP-UHFFFAOYSA-N
XLogP9.14
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole?
The IUPAC name of 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole (CID 59999935) is 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole is c1ccc(-c2nc3oc4ccccc4n3c2-c2ccc(-c3c(-c4ccccc4)nc4oc5ccccc5n34)cc2)cc1.
What is the InChIKey of 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole?
The InChIKey is YHNXAXPBQKLQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O2/c1-3-11-23(12-4-1)31-33(39-27-15-7-9-17-29(27)41-35(39)37-31)25-19-21-26(22-20-25)34-32(24-13-5-2-6-14-24)38-36-40(34)28-16-8-10-18-30(28)42-36/h1-22H.
What are the key properties of 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole?
2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole has a molecular weight of 542.60 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(2-phenylimidazo[2,1-b][1,3]benzoxazol-1-yl)phenyl]imidazo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 59999935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).