8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline

C45H32N2O2 — CID 90297309

IUPAC8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccc(-c5cccc6ccccc56)cc4)c(-c4ccc5ccccc5c4)c3c2cc1OC
InChIInChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(32-13-4-3-5-14-32)47-45(39(36)28-42(41)49-2)43(35-24-19-29-11-6-7-15-34(29)25-35)44(46-47)33-22-20-31(21-23-33)38-18-10-16-30-12-8-9-17-37(30)38/h3-28H,1-2H3
InChIKeyQCUFWBBOBPKTTD-UHFFFAOYSA-N
MW632.76 g/mol
LogP11.48
Rot. Bonds6

About 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline

8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297309) has the molecular formula C45H32N2O2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297309
Molecular FormulaC45H32N2O2
Molecular Weight632.76 g/mol
Exact Mass632.25
IUPAC Name8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccc(-c5cccc6ccccc56)cc4)c(-c4ccc5ccccc5c4)c3c2cc1OC
InChIInChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(32-13-4-3-5-14-32)47-45(39(36)28-42(41)49-2)43(35-24-19-29-11-6-7-15-34(29)25-35)44(46-47)33-22-20-31(21-23-33)38-18-10-16-30-12-8-9-17-37(30)38/h3-28H,1-2H3
InChIKeyQCUFWBBOBPKTTD-UHFFFAOYSA-N
XLogP11.48
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline (CID 90297309) is 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline is COc1cc2cc(-c3ccccc3)n3nc(-c4ccc(-c5cccc6ccccc56)cc4)c(-c4ccc5ccccc5c4)c3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is QCUFWBBOBPKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(32-13-4-3-5-14-32)47-45(39(36)28-42(41)49-2)43(35-24-19-29-11-6-7-15-34(29)25-35)44(46-47)33-22-20-31(21-23-33)38-18-10-16-30-12-8-9-17-37(30)38/h3-28H,1-2H3.
What are the key properties of 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 632.76 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).