2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine

C55H36N2 — CID 176632667

IUPAC2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine
SMILESC1=Cc2c(-c3ccccc3)ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)n3)c2C=CC1
InChIInChI=1S/C55H36N2/c1-4-16-36(17-5-1)41-30-31-47(44-25-9-3-8-24-43(41)44)53-35-52(38-19-6-2-7-20-38)56-55(57-53)50-33-32-48(45-26-14-15-27-46(45)50)54-42-23-13-11-21-39(42)34-51-40-22-12-10-18-37(40)28-29-49(51)54/h1-2,4-35H,3H2
InChIKeyQHHHDQZFMUAKPT-UHFFFAOYSA-N
MW724.91 g/mol
LogP14.85
Rot. Bonds5

About 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine

2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine (PubChem CID 176632667) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine
PubChem CID176632667
Molecular FormulaC55H36N2
Molecular Weight724.91 g/mol
Exact Mass724.29
IUPAC Name2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine
SMILESC1=Cc2c(-c3ccccc3)ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)n3)c2C=CC1
InChIInChI=1S/C55H36N2/c1-4-16-36(17-5-1)41-30-31-47(44-25-9-3-8-24-43(41)44)53-35-52(38-19-6-2-7-20-38)56-55(57-53)50-33-32-48(45-26-14-15-27-46(45)50)54-42-23-13-11-21-39(42)34-51-40-22-12-10-18-37(40)28-29-49(51)54/h1-2,4-35H,3H2
InChIKeyQHHHDQZFMUAKPT-UHFFFAOYSA-N
XLogP14.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 514.85
H-Bond Donors ≤ 50
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

4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
2-(4-dibenzofuran-2-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine
CID 176632239
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176632195
4-[4-(2-benzo[a]anthracen-7-yl-6-phenylpyrimidin-4-yl)phenyl]isoquinoline
CID 130263836
4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265026
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
2-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101507
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine?
The IUPAC name of 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine (CID 176632667) is 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine.
What is the SMILES notation for 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine?
The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine is C1=Cc2c(-c3ccccc3)ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)n3)c2C=CC1.
What is the InChIKey of 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine?
The InChIKey is QHHHDQZFMUAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2/c1-4-16-36(17-5-1)41-30-31-47(44-25-9-3-8-24-43(41)44)53-35-52(38-19-6-2-7-20-38)56-55(57-53)50-33-32-48(45-26-14-15-27-46(45)50)54-42-23-13-11-21-39(42)34-51-40-22-12-10-18-37(40)28-29-49(51)54/h1-2,4-35H,3H2.
What are the key properties of 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine?
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine has a molecular weight of 724.91 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine is sourced from PubChem (CID 176632667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).