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

C48H35N3 — CID 130465630

IUPAC4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccncc6)cc5)n4)cc3)c21
InChIInChI=1S/C48H35N3/c1-48(2)43-14-7-6-11-41(43)42-13-8-12-40(46(42)48)36-19-23-38(24-20-36)45-31-44(37-21-15-33(16-22-37)32-9-4-3-5-10-32)50-47(51-45)39-25-17-34(18-26-39)35-27-29-49-30-28-35/h3-31H,1-2H3
InChIKeyODDXAYCBQPXZHC-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.18
Rot. Bonds6

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

4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130465630) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130465630
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccncc6)cc5)n4)cc3)c21
InChIInChI=1S/C48H35N3/c1-48(2)43-14-7-6-11-41(43)42-13-8-12-40(46(42)48)36-19-23-38(24-20-36)45-31-44(37-21-15-33(16-22-37)32-9-4-3-5-10-32)50-47(51-45)39-25-17-34(18-26-39)35-27-29-49-30-28-35/h3-31H,1-2H3
InChIKeyODDXAYCBQPXZHC-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465640
2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167344623
4-[4-[3-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 167344597
4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 167344536
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 169294673
4-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778081
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-2-(furan-2-yl)-6-(4-phenylphenyl)pyrimidine
CID 130465590
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine
CID 146495353
2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 126544515

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine (CID 130465630) is 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccncc6)cc5)n4)cc3)c21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is ODDXAYCBQPXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-48(2)43-14-7-6-11-41(43)42-13-8-12-40(46(42)48)36-19-23-38(24-20-36)45-31-44(37-21-15-33(16-22-37)32-9-4-3-5-10-32)50-47(51-45)39-25-17-34(18-26-39)35-27-29-49-30-28-35/h3-31H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 653.83 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).