2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

C52H35N3 — CID 130264065

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21
InChIInChI=1S/C52H35N3/c1-52(2)45-9-4-3-8-41(45)42-23-22-40(30-46(42)52)33-12-18-39(19-13-33)51-54-47(35-14-10-32(11-15-35)34-26-28-53-29-27-34)31-48(55-51)43-24-20-38-17-16-36-6-5-7-37-21-25-44(43)50(38)49(36)37/h3-31H,1-2H3
InChIKeyOZAPPEKEZAPNFP-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.41
Rot. Bonds5

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130264065) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130264065
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21
InChIInChI=1S/C52H35N3/c1-52(2)45-9-4-3-8-41(45)42-23-22-40(30-46(42)52)33-12-18-39(19-13-33)51-54-47(35-14-10-32(11-15-35)34-26-28-53-29-27-34)31-48(55-51)43-24-20-38-17-16-36-6-5-7-37-21-25-44(43)50(38)49(36)37/h3-31H,1-2H3
InChIKeyOZAPPEKEZAPNFP-UHFFFAOYSA-N
XLogP13.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.41
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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Related Compounds

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264805
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264408
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264881
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 169294673
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-pyren-1-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-pyren-1-ylpyrimidine;2-phenyl-4-(4-pyren-1-ylphenyl)-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidine
CID 161178608
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130264065) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is OZAPPEKEZAPNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)45-9-4-3-8-41(45)42-23-22-40(30-46(42)52)33-12-18-39(19-13-33)51-54-47(35-14-10-32(11-15-35)34-26-28-53-29-27-34)31-48(55-51)43-24-20-38-17-16-36-6-5-7-37-21-25-44(43)50(38)49(36)37/h3-31H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 701.87 g/mol, XLogP of 13.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130264065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).