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

C48H34N2 — CID 167250394

IUPAC6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2-c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc2ccc3ccccc3c12
InChIInChI=1S/C48H34N2/c1-2-15-34(16-3-1)48-49-44(30-45(50-48)42-24-12-18-33-26-25-32-14-5-8-20-37(32)46(33)42)39-22-10-11-23-40(39)47-38-21-9-6-17-35(38)29-43-36-19-7-4-13-31(36)27-28-41(43)47/h1-30,45,48-50H
InChIKeyAONJBEYNALRJHO-UHFFFAOYSA-N
MW638.81 g/mol
LogP12.09
Rot. Bonds4

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

6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 167250394) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
PubChem CID167250394
Molecular FormulaC48H34N2
Molecular Weight638.81 g/mol
Exact Mass638.27
IUPAC Name6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2-c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc2ccc3ccccc3c12
InChIInChI=1S/C48H34N2/c1-2-15-34(16-3-1)48-49-44(30-45(50-48)42-24-12-18-33-26-25-32-14-5-8-20-37(32)46(33)42)39-22-10-11-23-40(39)47-38-21-9-6-17-35(38)29-43-36-19-7-4-13-31(36)27-28-41(43)47/h1-30,45,48-50H
InChIKeyAONJBEYNALRJHO-UHFFFAOYSA-N
XLogP12.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 512.09
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'}

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Related Compounds

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
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
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-[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
2,6-diphenyl-4-[9-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-7-yl]-1,2,3,4-tetrahydropyrimidine
CID 156553548
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
CID 174310216
2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167252922

Frequently Asked Questions

What is the IUPAC name of 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine (CID 167250394) is 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccccc2-c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccccc2)NC1c1cccc2ccc3ccccc3c12.
What is the InChIKey of 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is AONJBEYNALRJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2/c1-2-15-34(16-3-1)48-49-44(30-45(50-48)42-24-12-18-33-26-25-32-14-5-8-20-37(32)46(33)42)39-22-10-11-23-40(39)47-38-21-9-6-17-35(38)29-43-36-19-7-4-13-31(36)27-28-41(43)47/h1-30,45,48-50H.
What are the key properties of 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine?
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 638.81 g/mol, XLogP of 12.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167250394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).