3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C41H27N5 — CID 122427585

IUPAC3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)nc1
InChIInChI=1S/C41H27N5/c1-2-10-35-27-44-38(25-30(35)9-1)28-17-19-29(20-18-28)39-26-40(33-13-7-11-31(23-33)36-15-3-5-21-42-36)46-41(45-39)34-14-8-12-32(24-34)37-16-4-6-22-43-37/h1-27H
InChIKeyQOLNBJDJOKNEET-UHFFFAOYSA-N
MW589.70 g/mol
LogP9.82
Rot. Bonds6

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

3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 122427585) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID122427585
Molecular FormulaC41H27N5
Molecular Weight589.70 g/mol
Exact Mass589.23
IUPAC Name3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)nc1
InChIInChI=1S/C41H27N5/c1-2-10-35-27-44-38(25-30(35)9-1)28-17-19-29(20-18-28)39-26-40(33-13-7-11-31(23-33)36-15-3-5-21-42-36)46-41(45-39)34-14-8-12-32(24-34)37-16-4-6-22-43-37/h1-27H
InChIKeyQOLNBJDJOKNEET-UHFFFAOYSA-N
XLogP9.82
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
3-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-5-isoquinolin-3-ylphenyl]isoquinoline;2-[3-[2,6-bis(3-phenylphenyl)-4-pyridinyl]-5-quinolin-2-ylphenyl]quinoline;3-[3-[2,6-bis(4-pyridin-2-ylphenyl)-4-pyridinyl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 163983947
2,4-diphenyl-6-[4-[4-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[4-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-[4-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]pyrimidine
CID 167549240
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
2,4,6-tris[3-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrimidine
CID 58090459
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 122427585) is 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6cn5)cc4)nc(-c4cccc(-c5ccccn5)c4)n3)c2)nc1.
What is the InChIKey of 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is QOLNBJDJOKNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-2-10-35-27-44-38(25-30(35)9-1)28-17-19-29(20-18-28)39-26-40(33-13-7-11-31(23-33)36-15-3-5-21-42-36)46-41(45-39)34-14-8-12-32(24-34)37-16-4-6-22-43-37/h1-27H.
What are the key properties of 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 589.70 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 122427585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).