2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C54H38N2O — CID 130379025

IUPAC2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=CC2=C(C1)c1ccccc1C21c2ccccc2Oc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)cccc21
InChIInChI=1S/C54H38N2O/c1-35-26-31-46-44(32-35)43-20-8-9-22-45(43)54(46)47-23-10-11-25-51(47)57-52-42(21-13-24-48(52)54)37-29-27-36(28-30-37)40-18-12-19-41(33-40)53-55-49(38-14-4-2-5-15-38)34-50(56-53)39-16-6-3-7-17-39/h2-31,33-35H,32H2,1H3
InChIKeyVKJWTRZKXIPCCP-UHFFFAOYSA-N
MW730.91 g/mol
LogP13.61
Rot. Bonds5

About 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 130379025) has the molecular formula C54H38N2O and a molecular weight of 730.91 g/mol. Its IUPAC name is 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID130379025
Molecular FormulaC54H38N2O
Molecular Weight730.91 g/mol
Exact Mass730.30
IUPAC Name2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=CC2=C(C1)c1ccccc1C21c2ccccc2Oc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)cccc21
InChIInChI=1S/C54H38N2O/c1-35-26-31-46-44(32-35)43-20-8-9-22-45(43)54(46)47-23-10-11-25-51(47)57-52-42(21-13-24-48(52)54)37-29-27-36(28-30-37)40-18-12-19-41(33-40)53-55-49(38-14-4-2-5-15-38)34-50(56-53)39-16-6-3-7-17-39/h2-31,33-35H,32H2,1H3
InChIKeyVKJWTRZKXIPCCP-UHFFFAOYSA-N
XLogP13.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2-(4-dibenzofuran-4-ylphenyl)-4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 163543309
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-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
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]-2'-ylphenyl)pyrimidine
CID 140947292
4-(3-methyl-2,3-dihydronaphthalen-1-yl)-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130379192
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 130379025) is 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is CC1C=CC2=C(C1)c1ccccc1C21c2ccccc2Oc2c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)cccc21.
What is the InChIKey of 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is VKJWTRZKXIPCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O/c1-35-26-31-46-44(32-35)43-20-8-9-22-45(43)54(46)47-23-10-11-25-51(47)57-52-42(21-13-24-48(52)54)37-29-27-36(28-30-37)40-18-12-19-41(33-40)53-55-49(38-14-4-2-5-15-38)34-50(56-53)39-16-6-3-7-17-39/h2-31,33-35H,32H2,1H3.
What are the key properties of 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 730.91 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 130379025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).