2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine

C44H26F3N3 — CID 90362425

IUPAC2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5ncccn5)nc4)ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C44H26F3N3/c45-44(46,47)35-16-18-37-39(25-35)42(33-13-11-28-7-2-4-9-30(28)23-33)36-17-14-31(34-15-19-40(50-26-34)43-48-20-5-21-49-43)24-38(36)41(37)32-12-10-27-6-1-3-8-29(27)22-32/h1-26H
InChIKeyCCBAJWACEYTUPU-UHFFFAOYSA-N
MW653.71 g/mol
LogP12.17
Rot. Bonds4

About 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine

2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine (PubChem CID 90362425) has the molecular formula C44H26F3N3 and a molecular weight of 653.71 g/mol. Its IUPAC name is 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine
PubChem CID90362425
Molecular FormulaC44H26F3N3
Molecular Weight653.71 g/mol
Exact Mass653.21
IUPAC Name2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5ncccn5)nc4)ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C44H26F3N3/c45-44(46,47)35-16-18-37-39(25-35)42(33-13-11-28-7-2-4-9-30(28)23-33)36-17-14-31(34-15-19-40(50-26-34)43-48-20-5-21-49-43)24-38(36)41(37)32-12-10-27-6-1-3-8-29(27)22-32/h1-26H
InChIKeyCCBAJWACEYTUPU-UHFFFAOYSA-N
XLogP12.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine (CID 90362425) is 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine is FC(F)(F)c1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5ncccn5)nc4)ccc3c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine?
The InChIKey is CCBAJWACEYTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F3N3/c45-44(46,47)35-16-18-37-39(25-35)42(33-13-11-28-7-2-4-9-30(28)23-33)36-17-14-31(34-15-19-40(50-26-34)43-48-20-5-21-49-43)24-38(36)41(37)32-12-10-27-6-1-3-8-29(27)22-32/h1-26H.
What are the key properties of 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine?
2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine has a molecular weight of 653.71 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 90362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).