2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C58H39N3 — CID 130264348

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6cccnc6)cc5)cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)cc3)cc21
InChIInChI=1S/C58H39N3/c1-58(2)51-11-4-3-10-48(51)49-30-28-45(33-52(49)58)36-14-24-44(25-15-36)57-60-53(39-18-12-37(13-19-39)46-9-6-32-59-35-46)34-54(61-57)40-20-16-38(17-21-40)47-29-26-43-23-22-41-7-5-8-42-27-31-50(47)56(43)55(41)42/h3-35H,1-2H3
InChIKeyJBSWCHHLVCAOSO-UHFFFAOYSA-N
MW777.97 g/mol
LogP15.08
Rot. Bonds6

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130264348) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130264348
Molecular FormulaC58H39N3
Molecular Weight777.97 g/mol
Exact Mass777.31
IUPAC Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6cccnc6)cc5)cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)cc3)cc21
InChIInChI=1S/C58H39N3/c1-58(2)51-11-4-3-10-48(51)49-30-28-45(33-52(49)58)36-14-24-44(25-15-36)57-60-53(39-18-12-37(13-19-39)46-9-6-32-59-35-46)34-54(61-57)40-20-16-38(17-21-40)47-29-26-43-23-22-41-7-5-8-42-27-31-50(47)56(43)55(41)42/h3-35H,1-2H3
InChIKeyJBSWCHHLVCAOSO-UHFFFAOYSA-N
XLogP15.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 515.08
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-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
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-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264408
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146633236
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-3-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 157173737
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465640
4-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 130264348) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6cccnc6)cc5)cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is JBSWCHHLVCAOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-58(2)51-11-4-3-10-48(51)49-30-28-45(33-52(49)58)36-14-24-44(25-15-36)57-60-53(39-18-12-37(13-19-39)46-9-6-32-59-35-46)34-54(61-57)40-20-16-38(17-21-40)47-29-26-43-23-22-41-7-5-8-42-27-31-50(47)56(43)55(41)42/h3-35H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 777.97 g/mol, XLogP of 15.08, 6 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-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130264348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).