5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine

C46H32F3N — CID 167155091

IUPAC5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5c6ccccc6c(-c6ccc(C(F)(F)F)nc6)c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H32F3N/c1-45(2,3)31-19-12-27(13-20-31)32-21-14-28-16-23-38-39(24-17-29-15-22-37(32)42(28)43(29)38)44-35-10-6-4-8-33(35)41(34-9-5-7-11-36(34)44)30-18-25-40(50-26-30)46(47,48)49/h4-26H,1-3H3
InChIKeyCOFTVDDZJPZNJG-UHFFFAOYSA-N
MW655.76 g/mol
LogP13.60
Rot. Bonds3

About 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine

5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine (PubChem CID 167155091) has the molecular formula C46H32F3N and a molecular weight of 655.76 g/mol. Its IUPAC name is 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine
PubChem CID167155091
Molecular FormulaC46H32F3N
Molecular Weight655.76 g/mol
Exact Mass655.25
IUPAC Name5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5c6ccccc6c(-c6ccc(C(F)(F)F)nc6)c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H32F3N/c1-45(2,3)31-19-12-27(13-20-31)32-21-14-28-16-23-38-39(24-17-29-15-22-37(32)42(28)43(29)38)44-35-10-6-4-8-33(35)41(34-9-5-7-11-36(34)44)30-18-25-40(50-26-30)46(47,48)49/h4-26H,1-3H3
InChIKeyCOFTVDDZJPZNJG-UHFFFAOYSA-N
XLogP13.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[10-(6-fluoropyren-1-yl)anthracen-9-yl]-2-(trifluoromethyl)pyridine
CID 167155028
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
CID 171053181
6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
CID 141395548
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259

Frequently Asked Questions

What is the IUPAC name of 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine (CID 167155091) is 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine is CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5c6ccccc6c(-c6ccc(C(F)(F)F)nc6)c6ccccc56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is COFTVDDZJPZNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F3N/c1-45(2,3)31-19-12-27(13-20-31)32-21-14-28-16-23-38-39(24-17-29-15-22-37(32)42(28)43(29)38)44-35-10-6-4-8-33(35)41(34-9-5-7-11-36(34)44)30-18-25-40(50-26-30)46(47,48)49/h4-26H,1-3H3.
What are the key properties of 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine?
5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 655.76 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167155091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).