4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine

C56H40N2O — CID 166995669

IUPAC4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21
InChIInChI=1S/C56H40N2O/c1-55(2)44-21-9-11-23-46(44)56(47-24-12-10-22-45(47)55)48-25-13-14-27-52(48)59-53-43(20-15-26-49(53)56)39-30-32-41(33-31-39)51-36-50(40-18-7-4-8-19-40)57-54(58-51)42-34-28-38(29-35-42)37-16-5-3-6-17-37/h3-36H,1-2H3
InChIKeyLEQFTUJQAMJGBK-UHFFFAOYSA-N
MW756.95 g/mol
LogP13.94
Rot. Bonds5

About 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine

4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine (PubChem CID 166995669) has the molecular formula C56H40N2O and a molecular weight of 756.95 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
PubChem CID166995669
Molecular FormulaC56H40N2O
Molecular Weight756.95 g/mol
Exact Mass756.31
IUPAC Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21
InChIInChI=1S/C56H40N2O/c1-55(2)44-21-9-11-23-46(44)56(47-24-12-10-22-45(47)55)48-25-13-14-27-52(48)59-53-43(20-15-26-49(53)56)39-30-32-41(33-31-39)51-36-50(40-18-7-4-8-19-40)57-54(58-51)42-34-28-38(29-35-42)37-16-5-3-6-17-37/h3-36H,1-2H3
InChIKeyLEQFTUJQAMJGBK-UHFFFAOYSA-N
XLogP13.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
4,6-diphenyl-2-[2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 158213395
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388774
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995811
2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166995683

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine (CID 166995669) is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21.
What is the InChIKey of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is LEQFTUJQAMJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2O/c1-55(2)44-21-9-11-23-46(44)56(47-24-12-10-22-45(47)55)48-25-13-14-27-52(48)59-53-43(20-15-26-49(53)56)39-30-32-41(33-31-39)51-36-50(40-18-7-4-8-19-40)57-54(58-51)42-34-28-38(29-35-42)37-16-5-3-6-17-37/h3-36H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine?
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 756.95 g/mol, XLogP of 13.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 166995669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).