2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine

C36H22F4N4 — CID 118252584

IUPAC2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine
SMILESFC(F)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(F)F)cc5)n4)c4ccccc34)n2)cc1
InChIInChI=1S/C36H22F4N4/c37-33(38)21-9-13-23(14-10-21)35-41-19-17-29(43-35)31-25-5-1-2-6-26(25)32(28-8-4-3-7-27(28)31)30-18-20-42-36(44-30)24-15-11-22(12-16-24)34(39)40/h1-20,33-34H
InChIKeyOISNEKHOGWVCHH-UHFFFAOYSA-N
MW586.59 g/mol
LogP10.12
Rot. Bonds6

About 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine

2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine (PubChem CID 118252584) has the molecular formula C36H22F4N4 and a molecular weight of 586.59 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine
PubChem CID118252584
Molecular FormulaC36H22F4N4
Molecular Weight586.59 g/mol
Exact Mass586.18
IUPAC Name2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine
SMILESFC(F)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(F)F)cc5)n4)c4ccccc34)n2)cc1
InChIInChI=1S/C36H22F4N4/c37-33(38)21-9-13-23(14-10-21)35-41-19-17-29(43-35)31-25-5-1-2-6-26(25)32(28-8-4-3-7-27(28)31)30-18-20-42-36(44-30)24-15-11-22(12-16-24)34(39)40/h1-20,33-34H
InChIKeyOISNEKHOGWVCHH-UHFFFAOYSA-N
XLogP10.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 510.12
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-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine (CID 118252584) is 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine is FC(F)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(F)F)cc5)n4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine?
The InChIKey is OISNEKHOGWVCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F4N4/c37-33(38)21-9-13-23(14-10-21)35-41-19-17-29(43-35)31-25-5-1-2-6-26(25)32(28-8-4-3-7-27(28)31)30-18-20-42-36(44-30)24-15-11-22(12-16-24)34(39)40/h1-20,33-34H.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine?
2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine has a molecular weight of 586.59 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine is sourced from PubChem (CID 118252584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).