5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline

C50H31N3O — CID 146547237

IUPAC5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5cc(-c6cccc7cnccc67)ccc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3O/c1-3-12-32(13-4-1)45-30-46(53-49(52-45)33-14-5-2-6-15-33)35-23-25-48-44(29-35)50(41-20-9-7-17-39(41)40-18-8-10-21-42(40)50)43-28-34(22-24-47(43)54-48)37-19-11-16-36-31-51-27-26-38(36)37/h1-31H
InChIKeyZMGDOQNYLWTHQG-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.16
Rot. Bonds4

About 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline

5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline (PubChem CID 146547237) has the molecular formula C50H31N3O and a molecular weight of 689.82 g/mol. Its IUPAC name is 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline.

Molecular Properties

Compound Name5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline
PubChem CID146547237
Molecular FormulaC50H31N3O
Molecular Weight689.82 g/mol
Exact Mass689.25
IUPAC Name5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5cc(-c6cccc7cnccc67)ccc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3O/c1-3-12-32(13-4-1)45-30-46(53-49(52-45)33-14-5-2-6-15-33)35-23-25-48-44(29-35)50(41-20-9-7-17-39(41)40-18-8-10-21-42(40)50)43-28-34(22-24-47(43)54-48)37-19-11-16-36-31-51-27-26-38(36)37/h1-31H
InChIKeyZMGDOQNYLWTHQG-UHFFFAOYSA-N
XLogP12.16
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline
CID 146547947
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
2,4-bis(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 159156197
8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 167178042
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388687
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]pyrimidine
CID 146343142
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947377

Frequently Asked Questions

What is the IUPAC name of 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline?
The IUPAC name of 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline (CID 146547237) is 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline.
What is the SMILES notation for 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline?
The canonical SMILES for 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5cc(-c6cccc7cnccc67)ccc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline?
The InChIKey is ZMGDOQNYLWTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O/c1-3-12-32(13-4-1)45-30-46(53-49(52-45)33-14-5-2-6-15-33)35-23-25-48-44(29-35)50(41-20-9-7-17-39(41)40-18-8-10-21-42(40)50)43-28-34(22-24-47(43)54-48)37-19-11-16-36-31-51-27-26-38(36)37/h1-31H.
What are the key properties of 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline?
5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline has a molecular weight of 689.82 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline is sourced from PubChem (CID 146547237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).