2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole

C42H28N2O2Si — CID 54059459

IUPAC2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole
SMILESc1ccc(C2=C(c3nc4ccccc4o3)[Si](c3ccccc3)(c3ccccc3)C(c3nc4ccccc4o3)=C2c2ccccc2)cc1
InChIInChI=1S/C42H28N2O2Si/c1-5-17-29(18-6-1)37-38(30-19-7-2-8-20-30)40(42-44-34-26-14-16-28-36(34)46-42)47(31-21-9-3-10-22-31,32-23-11-4-12-24-32)39(37)41-43-33-25-13-15-27-35(33)45-41/h1-28H
InChIKeyLYPWVUWZGPDPCD-UHFFFAOYSA-N
MW620.78 g/mol
LogP8.85
Rot. Bonds6

About 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole

2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole (PubChem CID 54059459) has the molecular formula C42H28N2O2Si and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole
PubChem CID54059459
Molecular FormulaC42H28N2O2Si
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole
SMILESc1ccc(C2=C(c3nc4ccccc4o3)[Si](c3ccccc3)(c3ccccc3)C(c3nc4ccccc4o3)=C2c2ccccc2)cc1
InChIInChI=1S/C42H28N2O2Si/c1-5-17-29(18-6-1)37-38(30-19-7-2-8-20-30)40(42-44-34-26-14-16-28-36(34)46-42)47(31-21-9-3-10-22-31,32-23-11-4-12-24-32)39(37)41-43-33-25-13-15-27-35(33)45-41/h1-28H
InChIKeyLYPWVUWZGPDPCD-UHFFFAOYSA-N
XLogP8.85
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
2-(5-phenyl-2-pyridinyl)-1,3-benzoxazole
CID 169047262
2-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole
CID 166582820
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[2-[5-[2-(1,3-benzoxazol-2-yl)phenyl]-1,1-dimethyl-3,4-bis(3-methylphenyl)silol-2-yl]phenyl]-1,3-benzoxazole
CID 54571742
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole
CID 148810325

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole (CID 54059459) is 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole is c1ccc(C2=C(c3nc4ccccc4o3)[Si](c3ccccc3)(c3ccccc3)C(c3nc4ccccc4o3)=C2c2ccccc2)cc1.
What is the InChIKey of 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole?
The InChIKey is LYPWVUWZGPDPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2Si/c1-5-17-29(18-6-1)37-38(30-19-7-2-8-20-30)40(42-44-34-26-14-16-28-36(34)46-42)47(31-21-9-3-10-22-31,32-23-11-4-12-24-32)39(37)41-43-33-25-13-15-27-35(33)45-41/h1-28H.
What are the key properties of 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole?
2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole has a molecular weight of 620.78 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-2-yl)-1,1,3,4-tetraphenylsilol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 54059459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).