5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole

C46H38N2O2 — CID 141362951

IUPAC5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc4cc5ccccc5cc4c(-c4ccc5ccccc5c4)c3-c3nc4cc(C(C)(C)C)ccc4o3)nc2c1
InChIInChI=1S/C46H38N2O2/c1-45(2,3)33-17-19-39-37(25-33)47-43(49-39)36-24-32-22-29-13-9-10-14-30(29)23-35(32)41(31-16-15-27-11-7-8-12-28(27)21-31)42(36)44-48-38-26-34(46(4,5)6)18-20-40(38)50-44/h7-26H,1-6H3
InChIKeyDEFMJZDPCQYMDO-UHFFFAOYSA-N
MW650.82 g/mol
LogP13.02
Rot. Bonds3

About 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole

5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole (PubChem CID 141362951) has the molecular formula C46H38N2O2 and a molecular weight of 650.82 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole
PubChem CID141362951
Molecular FormulaC46H38N2O2
Molecular Weight650.82 g/mol
Exact Mass650.29
IUPAC Name5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc4cc5ccccc5cc4c(-c4ccc5ccccc5c4)c3-c3nc4cc(C(C)(C)C)ccc4o3)nc2c1
InChIInChI=1S/C46H38N2O2/c1-45(2,3)33-17-19-39-37(25-33)47-43(49-39)36-24-32-22-29-13-9-10-14-30(29)23-35(32)41(31-16-15-27-11-7-8-12-28(27)21-31)42(36)44-48-38-26-34(46(4,5)6)18-20-40(38)50-44/h7-26H,1-6H3
InChIKeyDEFMJZDPCQYMDO-UHFFFAOYSA-N
XLogP13.02
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 43554572
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
2,2-dimethyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 17101730
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
CID 46089030
5-tert-butyl-2-(2,5-difluorophenyl)-1,3-benzoxazole
CID 46089031
2-(1,3-benzoxazol-2-yl)-6-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-phenoxyphenol
CID 147817807
6-tert-butyl-2-[7-(6-tert-butyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-1,3-benzoxazole
CID 168740962
1,2,3-tris(3,4-ditert-butylphenyl)anthracene
CID 152631065
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole (CID 141362951) is 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3cc4cc5ccccc5cc4c(-c4ccc5ccccc5c4)c3-c3nc4cc(C(C)(C)C)ccc4o3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole?
The InChIKey is DEFMJZDPCQYMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2/c1-45(2,3)33-17-19-39-37(25-33)47-43(49-39)36-24-32-22-29-13-9-10-14-30(29)23-35(32)41(31-16-15-27-11-7-8-12-28(27)21-31)42(36)44-48-38-26-34(46(4,5)6)18-20-40(38)50-44/h7-26H,1-6H3.
What are the key properties of 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole?
5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole has a molecular weight of 650.82 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141362951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).