9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole

C41H26N4O — CID 154624038

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2ccc3oc4nc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5n4c3c2)cc1
InChIInChI=1S/C41H26N4O/c1-4-10-27(11-5-1)33-21-23-39-38(25-33)45-37-24-32(20-22-34(37)44-41(45)46-39)28-16-18-30(19-17-28)36-26-35(29-12-6-2-7-13-29)42-40(43-36)31-14-8-3-9-15-31/h1-26H
InChIKeyWBKBYZKXZBWGGJ-UHFFFAOYSA-N
MW590.69 g/mol
LogP10.36
Rot. Bonds5

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 154624038) has the molecular formula C41H26N4O and a molecular weight of 590.69 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID154624038
Molecular FormulaC41H26N4O
Molecular Weight590.69 g/mol
Exact Mass590.21
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-c2ccc3oc4nc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5n4c3c2)cc1
InChIInChI=1S/C41H26N4O/c1-4-10-27(11-5-1)33-21-23-39-38(25-33)45-37-24-32(20-22-34(37)44-41(45)46-39)28-16-18-30(19-17-28)36-26-35(29-12-6-2-7-13-29)42-40(43-36)31-14-8-3-9-15-31/h1-26H
InChIKeyWBKBYZKXZBWGGJ-UHFFFAOYSA-N
XLogP10.36
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(benzimidazolo[2,1-b][1,3]benzoxazol-2-yl)phenyl]-triphenylsilane
CID 153462915
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 154624084
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163550723
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163428820
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163457893
4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 118133256

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole (CID 154624038) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole is c1ccc(-c2ccc3oc4nc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5n4c3c2)cc1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is WBKBYZKXZBWGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O/c1-4-10-27(11-5-1)33-21-23-39-38(25-33)45-37-24-32(20-22-34(37)44-41(45)46-39)28-16-18-30(19-17-28)36-26-35(29-12-6-2-7-13-29)42-40(43-36)31-14-8-3-9-15-31/h1-26H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole?
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 590.69 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 154624038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).