4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine

C45H30N2OS — CID 155442435

IUPAC4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)s5)cccc43)C2C=C1
InChIInChI=1S/C45H30N2OS/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)47-44(46-38)42-27-26-41(49-42)33-20-13-24-37-43(33)48-40-25-12-11-23-36(40)45(37)34-21-9-7-18-31(34)32-19-8-10-22-35(32)45/h1-28,31,34H
InChIKeyXFZGGSVBGYJJSM-UHFFFAOYSA-N
MW646.82 g/mol
LogP11.49
Rot. Bonds4

About 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine

4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine (PubChem CID 155442435) has the molecular formula C45H30N2OS and a molecular weight of 646.82 g/mol. Its IUPAC name is 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
PubChem CID155442435
Molecular FormulaC45H30N2OS
Molecular Weight646.82 g/mol
Exact Mass646.21
IUPAC Name4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)s5)cccc43)C2C=C1
InChIInChI=1S/C45H30N2OS/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)47-44(46-38)42-27-26-41(49-42)33-20-13-24-37-43(33)48-40-25-12-11-23-36(40)45(37)34-21-9-7-18-31(34)32-19-8-10-22-35(32)45/h1-28,31,34H
InChIKeyXFZGGSVBGYJJSM-UHFFFAOYSA-N
XLogP11.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442773
4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155443455
2-phenyl-4-(2-phenylphenyl)-6-[4-[4-[3-[2-phenyl-6-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]pyrimidine
CID 155443124
4-naphthalen-2-yl-6-phenyl-2-[4-[3-[4-(6-phenyl-2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine
CID 155443305
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
2-phenyl-4-pyridin-2-yl-6-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 155443428
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155443037
4-[6'-(4,6-diphenylpyrimidin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile
CID 163748208
2,4-diphenyl-6-(3-spiro[4b,8a-dihydrofluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 174292900

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine (CID 155442435) is 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine is C1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)s5)cccc43)C2C=C1.
What is the InChIKey of 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine?
The InChIKey is XFZGGSVBGYJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2OS/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)47-44(46-38)42-27-26-41(49-42)33-20-13-24-37-43(33)48-40-25-12-11-23-36(40)45(37)34-21-9-7-18-31(34)32-19-8-10-22-35(32)45/h1-28,31,34H.
What are the key properties of 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine?
4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine has a molecular weight of 646.82 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine is sourced from PubChem (CID 155442435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).