5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine

C50H35N3 — CID 118100309

IUPAC5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c21
InChIInChI=1S/C50H35N3/c1-50(2)45-25-8-7-24-43(45)48-46(50)47(52-49(53-48)38-19-11-16-34(29-38)39-20-12-26-51-31-39)37-18-10-15-33(28-37)32-14-9-17-35(27-32)44-30-36-13-3-4-21-40(36)41-22-5-6-23-42(41)44/h3-31H,1-2H3
InChIKeyYLXUJOUCIFFWOD-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.82
Rot. Bonds5

About 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine

5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine (PubChem CID 118100309) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
PubChem CID118100309
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c21
InChIInChI=1S/C50H35N3/c1-50(2)45-25-8-7-24-43(45)48-46(50)47(52-49(53-48)38-19-11-16-34(29-38)39-20-12-26-51-31-39)37-18-10-15-33(28-37)32-14-9-17-35(27-32)44-30-36-13-3-4-21-40(36)41-22-5-6-23-42(41)44/h3-31H,1-2H3
InChIKeyYLXUJOUCIFFWOD-UHFFFAOYSA-N
XLogP12.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]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

4-dibenzofuran-4-yl-5,5-dimethyl-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100159
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100320
4-(3-carbazol-9-ylphenyl)-5,5-dimethyl-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine;4-(3-carbazol-9-ylphenyl)-5,5-dimethyl-2-(4-pyridin-2-ylphenyl)indeno[1,2-d]pyrimidine;4-(3-carbazol-9-ylphenyl)-5,5-dimethyl-2-(4-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
CID 160617282
4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-2-(3-pyridin-4-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100266
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 155474298
6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol
CID 145093934
11,11-dimethyl-10-(4-phenanthren-9-ylphenyl)indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]indeno[1,2-b]quinoline;10-[4-[3,5-di(quinolin-6-yl)phenyl]phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 159082297
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100083
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
2,4-diphenyl-6-[3-[3-(3-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168264

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine?
The IUPAC name of 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine (CID 118100309) is 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine.
What is the SMILES notation for 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine?
The canonical SMILES for 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine is CC1(C)c2ccccc2-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c21.
What is the InChIKey of 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine?
The InChIKey is YLXUJOUCIFFWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)45-25-8-7-24-43(45)48-46(50)47(52-49(53-48)38-19-11-16-34(29-38)39-20-12-26-51-31-39)37-18-10-15-33(28-37)32-14-9-17-35(27-32)44-30-36-13-3-4-21-40(36)41-22-5-6-23-42(41)44/h3-31H,1-2H3.
What are the key properties of 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine?
5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine has a molecular weight of 677.85 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[3-(3-phenanthren-9-ylphenyl)phenyl]-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118100309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).