4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine

C44H26F3N3 — CID 130271220

IUPAC4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine
SMILESFC(F)(F)c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7cccnc7)cc6)n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C44H26F3N3/c45-44(46,47)36-23-33-17-14-31-18-20-37(38-21-19-34(24-36)41(33)42(31)38)28-10-12-30(13-11-28)40-25-39(29-5-2-1-3-6-29)49-43(50-40)32-15-8-27(9-16-32)35-7-4-22-48-26-35/h1-26H
InChIKeyYOCIPCDEKJUFBC-UHFFFAOYSA-N
MW653.71 g/mol
LogP12.12
Rot. Bonds5

About 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine

4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine (PubChem CID 130271220) has the molecular formula C44H26F3N3 and a molecular weight of 653.71 g/mol. Its IUPAC name is 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine
PubChem CID130271220
Molecular FormulaC44H26F3N3
Molecular Weight653.71 g/mol
Exact Mass653.21
IUPAC Name4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine
SMILESFC(F)(F)c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7cccnc7)cc6)n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C44H26F3N3/c45-44(46,47)36-23-33-17-14-31-18-20-37(38-21-19-34(24-36)41(33)42(31)38)28-10-12-30(13-11-28)40-25-39(29-5-2-1-3-6-29)49-43(50-40)32-15-8-27(9-16-32)35-7-4-22-48-26-35/h1-26H
InChIKeyYOCIPCDEKJUFBC-UHFFFAOYSA-N
XLogP12.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine?
The IUPAC name of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine (CID 130271220) is 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine?
The canonical SMILES for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine is FC(F)(F)c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7cccnc7)cc6)n5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine?
The InChIKey is YOCIPCDEKJUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F3N3/c45-44(46,47)36-23-33-17-14-31-18-20-37(38-21-19-34(24-36)41(33)42(31)38)28-10-12-30(13-11-28)40-25-39(29-5-2-1-3-6-29)49-43(50-40)32-15-8-27(9-16-32)35-7-4-22-48-26-35/h1-26H.
What are the key properties of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine?
4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine has a molecular weight of 653.71 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-[4-[7-(trifluoromethyl)pyren-1-yl]phenyl]pyrimidine is sourced from PubChem (CID 130271220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).