2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline

C52H32N4 — CID 118640884

IUPAC2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccc6cccc7ccc4c5c67)nc4ccccc34)c2)cc1
InChIInChI=1S/C52H32N4/c1-4-14-33(15-5-1)38-22-13-23-39(30-38)50-42-24-10-11-25-45(42)53-52(56-50)44-31-43(40-28-26-35-20-12-21-36-27-29-41(44)49(40)48(35)36)47-32-46(34-16-6-2-7-17-34)54-51(55-47)37-18-8-3-9-19-37/h1-32H
InChIKeyOKIOIIBTOHBMIX-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.32
Rot. Bonds6

About 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline

2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline (PubChem CID 118640884) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline.

Molecular Properties

Compound Name2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline
PubChem CID118640884
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccc6cccc7ccc4c5c67)nc4ccccc34)c2)cc1
InChIInChI=1S/C52H32N4/c1-4-14-33(15-5-1)38-22-13-23-39(30-38)50-42-24-10-11-25-45(42)53-52(56-50)44-31-43(40-28-26-35-20-12-21-36-27-29-41(44)49(40)48(35)36)47-32-46(34-16-6-2-7-17-34)54-51(55-47)37-18-8-3-9-19-37/h1-32H
InChIKeyOKIOIIBTOHBMIX-UHFFFAOYSA-N
XLogP13.32
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475247
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122665638
10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548146
22-[3-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475214
4-phenyl-2-[4-[6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]quinazoline
CID 118641165

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline?
The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline (CID 118640884) is 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline.
What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline?
The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline is c1ccc(-c2cccc(-c3nc(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccc6cccc7ccc4c5c67)nc4ccccc34)c2)cc1.
What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline?
The InChIKey is OKIOIIBTOHBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-4-14-33(15-5-1)38-22-13-23-39(30-38)50-42-24-10-11-25-45(42)53-52(56-50)44-31-43(40-28-26-35-20-12-21-36-27-29-41(44)49(40)48(35)36)47-32-46(34-16-6-2-7-17-34)54-51(55-47)37-18-8-3-9-19-37/h1-32H.
What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline?
2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline has a molecular weight of 712.86 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline is sourced from PubChem (CID 118640884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).