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

C46H32N2O — CID 167249702

IUPAC6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc2)NC(c2ccccc2)NC1c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C46H32N2O/c1-2-9-31(10-3-1)46-47-42(28-43(48-46)35-22-24-45-41(27-35)39-13-6-7-16-44(39)49-45)30-19-17-29(18-20-30)36-14-8-15-37-38(36)23-21-34-25-32-11-4-5-12-33(32)26-40(34)37/h1-28,43,46-48H
InChIKeyHMEIBNOEJCISOX-UHFFFAOYSA-N
MW628.78 g/mol
LogP11.69
Rot. Bonds4

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

6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 167249702) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
PubChem CID167249702
Molecular FormulaC46H32N2O
Molecular Weight628.78 g/mol
Exact Mass628.25
IUPAC Name6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc2)NC(c2ccccc2)NC1c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C46H32N2O/c1-2-9-31(10-3-1)46-47-42(28-43(48-46)35-22-24-45-41(27-35)39-13-6-7-16-44(39)49-45)30-19-17-29(18-20-30)36-14-8-15-37-38(36)23-21-34-25-32-11-4-5-12-33(32)26-40(34)37/h1-28,43,46-48H
InChIKeyHMEIBNOEJCISOX-UHFFFAOYSA-N
XLogP11.69
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 130374560
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181
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-2-yl-6-phenyl-1,3,5-triazine
CID 129228010
6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
CID 174310216
6-benzo[a]anthracen-7-yl-4-fluoranthen-8-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250161
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174208468
9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
CID 163902590
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
9-naphthalen-1-yl-3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenanthrene;4-[10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]benzo[a]anthracene;2-[10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]dibenzofuran;9-naphthalen-1-yl-3-(10-phenanthren-3-ylanthracen-9-yl)phenanthrene;9-naphthalen-1-yl-3-(10-phenanthren-9-ylanthracen-9-yl)phenanthrene;9-naphthalen-1-yl-3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenanthrene
CID 159975361
8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129311052

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (CID 167249702) is 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc2)NC(c2ccccc2)NC1c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is HMEIBNOEJCISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O/c1-2-9-31(10-3-1)46-47-42(28-43(48-46)35-22-24-45-41(27-35)39-13-6-7-16-44(39)49-45)30-19-17-29(18-20-30)36-14-8-15-37-38(36)23-21-34-25-32-11-4-5-12-33(32)26-40(34)37/h1-28,43,46-48H.
What are the key properties of 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 628.78 g/mol, XLogP of 11.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).