3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline

C55H37N3 — CID 140786223

IUPAC3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)c2)cc1
InChIInChI=1S/C55H37N3/c1-5-16-38(17-6-1)46-29-47(39-18-7-2-8-19-39)32-50(31-46)53-36-54(51-33-48(40-20-9-3-10-21-40)30-49(34-51)41-22-11-4-12-23-41)58-55(57-53)44-27-15-26-43(28-44)52-35-42-24-13-14-25-45(42)37-56-52/h1-37H
InChIKeyVWJISDJGYORNJR-UHFFFAOYSA-N
MW739.92 g/mol
LogP14.36
Rot. Bonds8

About 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline

3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 140786223) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
PubChem CID140786223
Molecular FormulaC55H37N3
Molecular Weight739.92 g/mol
Exact Mass739.30
IUPAC Name3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)c2)cc1
InChIInChI=1S/C55H37N3/c1-5-16-38(17-6-1)46-29-47(39-18-7-2-8-19-39)32-50(31-46)53-36-54(51-33-48(40-20-9-3-10-21-40)30-49(34-51)41-22-11-4-12-23-41)58-55(57-53)44-27-15-26-43(28-44)52-35-42-24-13-14-25-45(42)37-56-52/h1-37H
InChIKeyVWJISDJGYORNJR-UHFFFAOYSA-N
XLogP14.36
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-azulen-2-ylisoquinoline
CID 139326489
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786291
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270
2,4-bis(3,5-diphenylphenyl)-6-phenylpyridine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine;2,6-diphenyl-4-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]pyridine;4,6-diphenyl-2-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine;2-phenyl-4,6-bis[3-(3-phenylphenyl)phenyl]pyridine;4-phenyl-2,6-bis[3-(4-phenylphenyl)phenyl]pyridine
CID 159753320
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline
CID 164817039

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline (CID 140786223) is 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)c2)cc1.
What is the InChIKey of 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is VWJISDJGYORNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-5-16-38(17-6-1)46-29-47(39-18-7-2-8-19-39)32-50(31-46)53-36-54(51-33-48(40-20-9-3-10-21-40)30-49(34-51)41-22-11-4-12-23-41)58-55(57-53)44-27-15-26-43(28-44)52-35-42-24-13-14-25-45(42)37-56-52/h1-37H.
What are the key properties of 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline?
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 739.92 g/mol, XLogP of 14.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140786223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).