4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine

C46H30N2 — CID 164799714

IUPAC4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C46H30N2/c1-4-15-32(16-5-1)41-30-42(33-17-6-2-7-18-33)48-46(47-41)36-26-24-35(25-27-36)44-39-23-13-12-22-38(39)43(34-19-8-3-9-20-34)40-29-28-31-14-10-11-21-37(31)45(40)44/h1-30H
InChIKeyPXFNZPSKCZUMSF-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.27
Rot. Bonds5

About 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine

4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine (PubChem CID 164799714) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
PubChem CID164799714
Molecular FormulaC46H30N2
Molecular Weight610.76 g/mol
Exact Mass610.24
IUPAC Name4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C46H30N2/c1-4-15-32(16-5-1)41-30-42(33-17-6-2-7-18-33)48-46(47-41)36-26-24-35(25-27-36)44-39-23-13-12-22-38(39)43(34-19-8-3-9-20-34)40-29-28-31-14-10-11-21-37(31)45(40)44/h1-30H
InChIKeyPXFNZPSKCZUMSF-UHFFFAOYSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 512.27
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-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263253
4-(4-chlorophenyl)-2-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine
CID 167485118
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[h]quinoline
CID 129265511
4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 167412533
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58233285
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine (CID 164799714) is 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine?
The InChIKey is PXFNZPSKCZUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c1-4-15-32(16-5-1)41-30-42(33-17-6-2-7-18-33)48-46(47-41)36-26-24-35(25-27-36)44-39-23-13-12-22-38(39)43(34-19-8-3-9-20-34)40-29-28-31-14-10-11-21-37(31)45(40)44/h1-30H.
What are the key properties of 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine?
4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine has a molecular weight of 610.76 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine is sourced from PubChem (CID 164799714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).