2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine

C46H34N2 — CID 167252224

IUPAC2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2-c2ccc(-c3ccccc3)cc2)NC(c2c3ccccc3cc3c2ccc2ccccc23)NC1c1ccccc1
InChIInChI=1S/C46H34N2/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)37-19-11-12-22-40(37)44-30-43(35-16-5-2-6-17-35)47-46(48-44)45-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-41(42)45/h1-30,43,46-48H
InChIKeyLXJMCADTDUESDC-UHFFFAOYSA-N
MW614.79 g/mol
LogP11.45
Rot. Bonds5

About 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine

2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine (PubChem CID 167252224) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
PubChem CID167252224
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC Name2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2-c2ccc(-c3ccccc3)cc2)NC(c2c3ccccc3cc3c2ccc2ccccc23)NC1c1ccccc1
InChIInChI=1S/C46H34N2/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)37-19-11-12-22-40(37)44-30-43(35-16-5-2-6-17-35)47-46(48-44)45-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-41(42)45/h1-30,43,46-48H
InChIKeyLXJMCADTDUESDC-UHFFFAOYSA-N
XLogP11.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine 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

6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250161
2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167252911
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634
2-[4-[4-[4-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 129228006
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
2-[1-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099481
2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099180
9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
CID 144601362

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine (CID 167252224) is 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccccc2-c2ccc(-c3ccccc3)cc2)NC(c2c3ccccc3cc3c2ccc2ccccc23)NC1c1ccccc1.
What is the InChIKey of 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
The InChIKey is LXJMCADTDUESDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)37-19-11-12-22-40(37)44-30-43(35-16-5-2-6-17-35)47-46(48-44)45-39-21-10-8-18-36(39)29-42-38-20-9-7-15-33(38)27-28-41(42)45/h1-30,43,46-48H.
What are the key properties of 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine?
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine has a molecular weight of 614.79 g/mol, XLogP of 11.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167252224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).