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

C46H36N2O2Si — CID 54571742

IUPAC2-[2-[5-[2-(1,3-benzoxazol-2-yl)phenyl]-1,1-dimethyl-3,4-bis(3-methylphenyl)silol-2-yl]phenyl]-1,3-benzoxazole
SMILESCc1cccc(C2=C(c3ccccc3-c3nc4ccccc4o3)[Si](C)(C)C(c3ccccc3-c3nc4ccccc4o3)=C2c2cccc(C)c2)c1
InChIInChI=1S/C46H36N2O2Si/c1-29-15-13-17-31(27-29)41-42(32-18-14-16-30(2)28-32)44(34-20-6-8-22-36(34)46-48-38-24-10-12-26-40(38)50-46)51(3,4)43(41)33-19-5-7-21-35(33)45-47-37-23-9-11-25-39(37)49-45/h5-28H,1-4H3
InChIKeyZXTVJOGZEVQXER-UHFFFAOYSA-N
MW676.89 g/mol
LogP12.24
Rot. Bonds6

About 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

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 (PubChem CID 54571742) has the molecular formula C46H36N2O2Si and a molecular weight of 676.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[5-[2-(1,3-benzoxazol-2-yl)phenyl]-1,1-dimethyl-3,4-bis(3-methylphenyl)silol-2-yl]phenyl]-1,3-benzoxazole
PubChem CID54571742
Molecular FormulaC46H36N2O2Si
Molecular Weight676.89 g/mol
Exact Mass676.25
IUPAC Name2-[2-[5-[2-(1,3-benzoxazol-2-yl)phenyl]-1,1-dimethyl-3,4-bis(3-methylphenyl)silol-2-yl]phenyl]-1,3-benzoxazole
SMILESCc1cccc(C2=C(c3ccccc3-c3nc4ccccc4o3)[Si](C)(C)C(c3ccccc3-c3nc4ccccc4o3)=C2c2cccc(C)c2)c1
InChIInChI=1S/C46H36N2O2Si/c1-29-15-13-17-31(27-29)41-42(32-18-14-16-30(2)28-32)44(34-20-6-8-22-36(34)46-48-38-24-10-12-26-40(38)50-46)51(3,4)43(41)33-19-5-7-21-35(33)45-47-37-23-9-11-25-39(37)49-45/h5-28H,1-4H3
InChIKeyZXTVJOGZEVQXER-UHFFFAOYSA-N
XLogP12.24
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2=C(c3ccccc3-c3nc4ccccc4o3)[Si](C)(C)C(c3ccccc3-c3nc4ccccc4o3)=C2c2cccc(C)c2)c1.
What is the InChIKey of 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?
The InChIKey is ZXTVJOGZEVQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2Si/c1-29-15-13-17-31(27-29)41-42(32-18-14-16-30(2)28-32)44(34-20-6-8-22-36(34)46-48-38-24-10-12-26-40(38)50-46)51(3,4)43(41)33-19-5-7-21-35(33)45-47-37-23-9-11-25-39(37)49-45/h5-28H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 676.89 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).