2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole

C32H18F6N2O2 — CID 58028242

IUPAC2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12
InChIInChI=1S/C32H18F6N2O2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3
InChIKeyAGJUTVUCXOQUKQ-UHFFFAOYSA-N
MW576.50 g/mol
LogP10.26
Rot. Bonds2

About 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole

2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 58028242) has the molecular formula C32H18F6N2O2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
PubChem CID58028242
Molecular FormulaC32H18F6N2O2
Molecular Weight576.50 g/mol
Exact Mass576.13
IUPAC Name2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12
InChIInChI=1S/C32H18F6N2O2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3
InChIKeyAGJUTVUCXOQUKQ-UHFFFAOYSA-N
XLogP10.26
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 510.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (CID 58028242) is 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is Cc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12.
What is the InChIKey of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is AGJUTVUCXOQUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2O2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3.
What are the key properties of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 576.50 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 58028242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).