5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline

C41H25N9 — CID 59183082

IUPAC5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline
SMILESc1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3cnccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1
InChIInChI=1S/C41H25N9/c1-2-4-31-30(3-1)38(36-23-34(26-5-14-42-15-6-26)47-40(49-36)28-9-18-44-19-10-28)32-13-22-46-25-33(32)39(31)37-24-35(27-7-16-43-17-8-27)48-41(50-37)29-11-20-45-21-12-29/h1-25H
InChIKeyHIHDOQWDFZLXRC-UHFFFAOYSA-N
MW643.71 g/mol
LogP8.55
Rot. Bonds6

About 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline

5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline (PubChem CID 59183082) has the molecular formula C41H25N9 and a molecular weight of 643.71 g/mol. Its IUPAC name is 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline.

Molecular Properties

Compound Name5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline
PubChem CID59183082
Molecular FormulaC41H25N9
Molecular Weight643.71 g/mol
Exact Mass643.22
IUPAC Name5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline
SMILESc1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3cnccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1
InChIInChI=1S/C41H25N9/c1-2-4-31-30(3-1)38(36-23-34(26-5-14-42-15-6-26)47-40(49-36)28-9-18-44-19-10-28)32-13-22-46-25-33(32)39(31)37-24-35(27-7-16-43-17-8-27)48-41(50-37)29-11-20-45-21-12-29/h1-25H
InChIKeyHIHDOQWDFZLXRC-UHFFFAOYSA-N
XLogP8.55
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline?
The IUPAC name of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline (CID 59183082) is 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline.
What is the SMILES notation for 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline?
The canonical SMILES for 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline is c1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3cnccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1.
What is the InChIKey of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline?
The InChIKey is HIHDOQWDFZLXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N9/c1-2-4-31-30(3-1)38(36-23-34(26-5-14-42-15-6-26)47-40(49-36)28-9-18-44-19-10-28)32-13-22-46-25-33(32)39(31)37-24-35(27-7-16-43-17-8-27)48-41(50-37)29-11-20-45-21-12-29/h1-25H.
What are the key properties of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline?
5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline has a molecular weight of 643.71 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]isoquinoline is sourced from PubChem (CID 59183082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).