4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

C47H35N3O — CID 130379050

IUPAC4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESCC12CC=CC=C1Oc1ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccccc4)n3)cc1C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C47H35N3O/c1-46-27-11-9-20-44(46)51-43-26-25-34(29-39(43)47(46)37-17-7-5-15-35(37)36-16-6-8-18-38(36)47)42-30-41(49-45(50-42)33-13-3-2-4-14-33)32-23-21-31(22-24-32)40-19-10-12-28-48-40/h2-26,28-30,35,37H,27H2,1H3
InChIKeySSBWBUPRFGPUGV-UHFFFAOYSA-N
MW657.82 g/mol
LogP10.91
Rot. Bonds4

About 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 130379050) has the molecular formula C47H35N3O and a molecular weight of 657.82 g/mol. Its IUPAC name is 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID130379050
Molecular FormulaC47H35N3O
Molecular Weight657.82 g/mol
Exact Mass657.28
IUPAC Name4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESCC12CC=CC=C1Oc1ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccccc4)n3)cc1C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C47H35N3O/c1-46-27-11-9-20-44(46)51-43-26-25-34(29-39(43)47(46)37-17-7-5-15-35(37)36-16-6-8-18-38(36)47)42-30-41(49-45(50-42)33-13-3-2-4-14-33)32-23-21-31(22-24-32)40-19-10-12-28-48-40/h2-26,28-30,35,37H,27H2,1H3
InChIKeySSBWBUPRFGPUGV-UHFFFAOYSA-N
XLogP10.91
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-pyridin-2-yl-6-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 155443428
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
2,4-dipyridin-2-yl-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl-1,3,5-triazine
CID 123333479
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
4,6-diphenyl-2-[4-[7-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]pyrimidine
CID 167177967
4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442773
4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
CID 155442435
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
4,6-diphenyl-2-[3-[6-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]pyrimidine
CID 167178504
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146631999
4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155443455
2,4-diphenyl-6-(7-pyridin-2-ylspiro[fluorene-9,9'-xanthene]-2-yl)-1,3,5-triazine
CID 146549517

Frequently Asked Questions

What is the IUPAC name of 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 130379050) is 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is CC12CC=CC=C1Oc1ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccccc4)n3)cc1C21c2ccccc2C2C=CC=CC21.
What is the InChIKey of 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is SSBWBUPRFGPUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3O/c1-46-27-11-9-20-44(46)51-43-26-25-34(29-39(43)47(46)37-17-7-5-15-35(37)36-16-6-8-18-38(36)47)42-30-41(49-45(50-42)33-13-3-2-4-14-33)32-23-21-31(22-24-32)40-19-10-12-28-48-40/h2-26,28-30,35,37H,27H2,1H3.
What are the key properties of 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 657.82 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130379050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).