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

C41H25N9 — CID 59182969

IUPAC5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline
SMILESc1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ncccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1
InChIInChI=1S/C41H25N9/c1-2-5-31-30(4-1)37(35-24-33(26-7-16-42-17-8-26)47-40(49-35)28-11-20-44-21-12-28)32-6-3-15-46-39(32)38(31)36-25-34(27-9-18-43-19-10-27)48-41(50-36)29-13-22-45-23-14-29/h1-25H
InChIKeyWWZDPWUARDULQQ-UHFFFAOYSA-N
MW643.71 g/mol
LogP8.55
Rot. Bonds6

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

5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline (PubChem CID 59182969) 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]quinoline.

Molecular Properties

Compound Name5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline
PubChem CID59182969
Molecular FormulaC41H25N9
Molecular Weight643.71 g/mol
Exact Mass643.22
IUPAC Name5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline
SMILESc1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ncccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1
InChIInChI=1S/C41H25N9/c1-2-5-31-30(4-1)37(35-24-33(26-7-16-42-17-8-26)47-40(49-35)28-11-20-44-21-12-28)32-6-3-15-46-39(32)38(31)36-25-34(27-9-18-43-19-10-27)48-41(50-36)29-13-22-45-23-14-29/h1-25H
InChIKeyWWZDPWUARDULQQ-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]quinoline?
The IUPAC name of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline (CID 59182969) is 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline.
What is the SMILES notation for 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline?
The canonical SMILES for 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline is c1ccc2c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ncccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c2c1.
What is the InChIKey of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline?
The InChIKey is WWZDPWUARDULQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N9/c1-2-5-31-30(4-1)37(35-24-33(26-7-16-42-17-8-26)47-40(49-35)28-11-20-44-21-12-28)32-6-3-15-46-39(32)38(31)36-25-34(27-9-18-43-19-10-27)48-41(50-36)29-13-22-45-23-14-29/h1-25H.
What are the key properties of 5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline?
5,10-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[g]quinoline 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]quinoline is sourced from PubChem (CID 59182969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).