lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride

C35H24LiN3O2 — CID 175568639

IUPAClithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride
SMILESOc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nc2ccccc2o1.[H-].[Li+]
InChIInChI=1S/C35H23N3O2.Li.H/c39-32-19-18-26(21-28(32)35-38-29-16-7-8-17-33(29)40-35)25-14-9-15-27(20-25)34-36-30(23-10-3-1-4-11-23)22-31(37-34)24-12-5-2-6-13-24;;/h1-22,39H;;/q;+1;-1
InChIKeyROHPYNFJPBKBPJ-UHFFFAOYSA-N
MW525.54 g/mol
LogP5.77
Rot. Bonds5

About lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride

lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride (PubChem CID 175568639) has the molecular formula C35H24LiN3O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride.

Molecular Properties

Compound Namelithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride
PubChem CID175568639
Molecular FormulaC35H24LiN3O2
Molecular Weight525.54 g/mol
Exact Mass525.20
IUPAC Namelithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride
SMILESOc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nc2ccccc2o1.[H-].[Li+]
InChIInChI=1S/C35H23N3O2.Li.H/c39-32-19-18-26(21-28(32)35-38-29-16-7-8-17-33(29)40-35)25-14-9-15-27(20-25)34-36-30(23-10-3-1-4-11-23)22-31(37-34)24-12-5-2-6-13-24;;/h1-22,39H;;/q;+1;-1
InChIKeyROHPYNFJPBKBPJ-UHFFFAOYSA-N
XLogP5.77
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797678
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 147257373
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 147695392
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 170027959
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
5-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]furan-2-carbaldehyde
CID 169334915

Frequently Asked Questions

What is the IUPAC name of lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride?
The IUPAC name of lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride (CID 175568639) is lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride.
What is the SMILES notation for lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride?
The canonical SMILES for lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride is Oc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nc2ccccc2o1.[H-].[Li+].
What is the InChIKey of lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride?
The InChIKey is ROHPYNFJPBKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3O2.Li.H/c39-32-19-18-26(21-28(32)35-38-29-16-7-8-17-33(29)40-35)25-14-9-15-27(20-25)34-36-30(23-10-3-1-4-11-23)22-31(37-34)24-12-5-2-6-13-24;;/h1-22,39H;;/q;+1;-1.
What are the key properties of lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride?
lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride has a molecular weight of 525.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride is sourced from PubChem (CID 175568639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).