3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline

C53H35N5 — CID 164817039

IUPAC3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cn3)nc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C53H35N5/c1-4-12-36(13-5-1)46-31-51(56-52(32-46)50-30-43-18-10-11-19-44(43)34-55-50)47-29-28-45(35-54-47)39-22-20-37(21-23-39)38-24-26-42(27-25-38)53-57-48(40-14-6-2-7-15-40)33-49(58-53)41-16-8-3-9-17-41/h1-35H
InChIKeyXLVBAOUVNCDMLY-UHFFFAOYSA-N
MW741.90 g/mol
LogP13.15
Rot. Bonds8

About 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline

3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline (PubChem CID 164817039) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline
PubChem CID164817039
Molecular FormulaC53H35N5
Molecular Weight741.90 g/mol
Exact Mass741.29
IUPAC Name3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cn3)nc(-c3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C53H35N5/c1-4-12-36(13-5-1)46-31-51(56-52(32-46)50-30-43-18-10-11-19-44(43)34-55-50)47-29-28-45(35-54-47)39-22-20-37(21-23-39)38-24-26-42(27-25-38)53-57-48(40-14-6-2-7-15-40)33-49(58-53)41-16-8-3-9-17-41/h1-35H
InChIKeyXLVBAOUVNCDMLY-UHFFFAOYSA-N
XLogP13.15
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline with MolForge

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Related Compounds

3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline
CID 164817245
4,6-diphenyl-2-[4-[4-[6-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]-3-pyridinyl]phenyl]phenyl]pyrimidine
CID 164817160
2,4-diphenyl-6-[4-[4-[6-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-2-pyridinyl]-3-pyridinyl]phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[4-[4-[6-[4-(4-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]phenyl]pyrimidine
CID 165075170
4-[4-[4-[6-[6-(5-fluoro-2-pyridinyl)-4-phenyl-2-pyridinyl]-3-pyridinyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 164817240
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-5-(6-phenyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142734263
2-phenyl-4-(4-phenylphenyl)-6-[3-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-3-pyridinyl]phenyl]-1,3,5-triazine
CID 171832611
2,4-diphenyl-6-[6-[4-phenyl-6-(6-phenyl-2-pyridinyl)-2-pyridinyl]-3-pyridinyl]-1,3,5-triazine
CID 164816912
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
6-[6-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4-phenyl-2-pyridinyl]pyridine-3-carbonitrile
CID 164816985
2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 164816946
2,4-bis[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-naphthalen-2-ylpyrimidine
CID 70936394

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline (CID 164817039) is 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cn3)nc(-c3cc4ccccc4cn3)c2)cc1.
What is the InChIKey of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline?
The InChIKey is XLVBAOUVNCDMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c1-4-12-36(13-5-1)46-31-51(56-52(32-46)50-30-43-18-10-11-19-44(43)34-55-50)47-29-28-45(35-54-47)39-22-20-37(21-23-39)38-24-26-42(27-25-38)53-57-48(40-14-6-2-7-15-40)33-49(58-53)41-16-8-3-9-17-41/h1-35H.
What are the key properties of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline?
3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline has a molecular weight of 741.90 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 164817039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).