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

C58H39N3 — CID 130263667

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21
InChIInChI=1S/C58H39N3/c1-58(2)51-14-4-3-13-48(51)49-29-27-44(33-52(49)58)36-15-23-42(24-16-36)57-60-53(34-54(61-57)45-11-6-10-43(32-45)46-12-7-31-59-35-46)38-19-17-37(18-20-38)47-28-25-41-22-21-39-8-5-9-40-26-30-50(47)56(41)55(39)40/h3-35H,1-2H3
InChIKeyCVYRTNYBFCRCQO-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-(3-pyridin-3-ylphenyl)pyrimidine

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263667) 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-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263667
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-(3-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21
InChIInChI=1S/C58H39N3/c1-58(2)51-14-4-3-13-48(51)49-29-27-44(33-52(49)58)36-15-23-42(24-16-36)57-60-53(34-54(61-57)45-11-6-10-43(32-45)46-12-7-31-59-35-46)38-19-17-37(18-20-38)47-28-25-41-22-21-39-8-5-9-40-26-30-50(47)56(41)55(39)40/h3-35H,1-2H3
InChIKeyCVYRTNYBFCRCQO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632378
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-2-yl)phenyl]-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(3-phenylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 160776229
4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-(3-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146632880

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263667) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5cccc(-c6cccnc6)c5)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is CVYRTNYBFCRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-58(2)51-14-4-3-13-48(51)49-29-27-44(33-52(49)58)36-15-23-42(24-16-36)57-60-53(34-54(61-57)45-11-6-10-43(32-45)46-12-7-31-59-35-46)38-19-17-37(18-20-38)47-28-25-41-22-21-39-8-5-9-40-26-30-50(47)56(41)55(39)40/h3-35H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-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-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).