4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline

C52H32N4 — CID 118314069

IUPAC4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cccc(-c8ccncc8)c7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H32N4/c1-2-8-34(9-3-1)43-20-16-35-19-23-46-44(21-17-36-18-22-45(43)50(35)51(36)46)38-12-7-14-40(29-38)52-55-48(39-13-6-11-37(28-39)33-24-26-53-27-25-33)30-49(56-52)47-32-54-31-41-10-4-5-15-42(41)47/h1-32H
InChIKeyCXWQUWHUVMKDHD-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.32
Rot. Bonds6

About 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline

4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline (PubChem CID 118314069) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
PubChem CID118314069
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cccc(-c8ccncc8)c7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H32N4/c1-2-8-34(9-3-1)43-20-16-35-19-23-46-44(21-17-36-18-22-45(43)50(35)51(36)46)38-12-7-14-40(29-38)52-55-48(39-13-6-11-37(28-39)33-24-26-53-27-25-33)30-49(56-52)47-32-54-31-41-10-4-5-15-42(41)47/h1-32H
InChIKeyCXWQUWHUVMKDHD-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

4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314073
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
2-naphthalen-1-yl-4-[6-[4-naphthalen-1-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146230593
4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
CID 130271332
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
2-(4-fluoranthen-3-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130264165
4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 167412006
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The IUPAC name of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline (CID 118314069) is 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cccc(-c8ccncc8)c7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The InChIKey is CXWQUWHUVMKDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-8-34(9-3-1)43-20-16-35-19-23-46-44(21-17-36-18-22-45(43)50(35)51(36)46)38-12-7-14-40(29-38)52-55-48(39-13-6-11-37(28-39)33-24-26-53-27-25-33)30-49(56-52)47-32-54-31-41-10-4-5-15-42(41)47/h1-32H.
What are the key properties of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline 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 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 118314069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).