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

C52H36N2 — CID 167250129

IUPAC6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C52H36N2/c1-2-10-33(11-3-1)34-18-20-37(21-19-34)52-53-49(40-25-26-43-39(30-40)24-28-45-41-15-7-4-12-35(41)22-27-46(43)45)32-50(54-52)51-44-17-9-6-14-38(44)31-48-42-16-8-5-13-36(42)23-29-47(48)51/h1-32,49,52-54H
InChIKeyJWNDRZILUSISFL-UHFFFAOYSA-N
MW688.87 g/mol
LogP13.25
Rot. Bonds4

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

6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine (PubChem CID 167250129) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
PubChem CID167250129
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C52H36N2/c1-2-10-33(11-3-1)34-18-20-37(21-19-34)52-53-49(40-25-26-43-39(30-40)24-28-45-41-15-7-4-12-35(41)22-27-46(43)45)32-50(54-52)51-44-17-9-6-14-38(44)31-48-42-16-8-5-13-36(42)23-29-47(48)51/h1-32,49,52-54H
InChIKeyJWNDRZILUSISFL-UHFFFAOYSA-N
XLogP13.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 513.25
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-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
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-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
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
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
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614289

Frequently Asked Questions

What is the IUPAC name of 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine (CID 167250129) is 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine is C1=C(c2c3ccccc3cc3c2ccc2ccccc23)NC(c2ccc(-c3ccccc3)cc2)NC1c1ccc2c(ccc3c4ccccc4ccc23)c1.
What is the InChIKey of 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
The InChIKey is JWNDRZILUSISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-2-10-33(11-3-1)34-18-20-37(21-19-34)52-53-49(40-25-26-43-39(30-40)24-28-45-41-15-7-4-12-35(41)22-27-46(43)45)32-50(54-52)51-44-17-9-6-14-38(44)31-48-42-16-8-5-13-36(42)23-29-47(48)51/h1-32,49,52-54H.
What are the key properties of 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine?
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine has a molecular weight of 688.87 g/mol, XLogP of 13.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 167250129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).