4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine

C51H39N3O — CID 168808033

IUPAC4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C51H39N3O/c1-52-42-12-7-11-37(27-42)46-28-47(54-50(53-46)36-9-3-2-4-10-36)40-25-38(24-39(26-40)43-14-8-15-45-44-13-5-6-16-48(44)55-49(43)45)35-17-19-41(20-18-35)51-29-32-21-33(30-51)23-34(22-32)31-51/h2-20,24-28,32-34H,21-23,29-31H2
InChIKeyTWGMNNNXPIWZNT-UHFFFAOYSA-N
MW709.89 g/mol
LogP13.73
Rot. Bonds6

About 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine

4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine (PubChem CID 168808033) has the molecular formula C51H39N3O and a molecular weight of 709.89 g/mol. Its IUPAC name is 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
PubChem CID168808033
Molecular FormulaC51H39N3O
Molecular Weight709.89 g/mol
Exact Mass709.31
IUPAC Name4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C51H39N3O/c1-52-42-12-7-11-37(27-42)46-28-47(54-50(53-46)36-9-3-2-4-10-36)40-25-38(24-39(26-40)43-14-8-15-45-44-13-5-6-16-48(44)55-49(43)45)35-17-19-41(20-18-35)51-29-32-21-33(30-51)23-34(22-32)31-51/h2-20,24-28,32-34H,21-23,29-31H2
InChIKeyTWGMNNNXPIWZNT-UHFFFAOYSA-N
XLogP13.73
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine 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-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 171585514
4-dibenzofuran-2-yl-6-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171584969
4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2,4-bis(3-dibenzofuran-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585319
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 158944867
2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 161324987

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine (CID 168808033) is 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine is [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine?
The InChIKey is TWGMNNNXPIWZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3O/c1-52-42-12-7-11-37(27-42)46-28-47(54-50(53-46)36-9-3-2-4-10-36)40-25-38(24-39(26-40)43-14-8-15-45-44-13-5-6-16-48(44)55-49(43)45)35-17-19-41(20-18-35)51-29-32-21-33(30-51)23-34(22-32)31-51/h2-20,24-28,32-34H,21-23,29-31H2.
What are the key properties of 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine?
4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine has a molecular weight of 709.89 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168808033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).