4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine

C45H31N3O — CID 154626511

IUPAC4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-c5nc(C)nc(C)c5C)c4)ccc2-3)cc1
InChIInChI=1S/C45H31N3O/c1-27-28(2)47-29(3)48-44(27)34-11-9-10-31(24-34)33-19-23-37-36-22-18-32(30-16-20-35(46-4)21-17-30)25-40(36)45(41(37)26-33)38-12-5-7-14-42(38)49-43-15-8-6-13-39(43)45/h5-26H,1-3H3
InChIKeyRDEUEMLABMHJSI-UHFFFAOYSA-N
MW629.76 g/mol
LogP11.42
Rot. Bonds3

About 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine

4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine (PubChem CID 154626511) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
PubChem CID154626511
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-c5nc(C)nc(C)c5C)c4)ccc2-3)cc1
InChIInChI=1S/C45H31N3O/c1-27-28(2)47-29(3)48-44(27)34-11-9-10-31(24-34)33-19-23-37-36-22-18-32(30-16-20-35(46-4)21-17-30)25-40(36)45(41(37)26-33)38-12-5-7-14-42(38)49-43-15-8-6-13-39(43)45/h5-26H,1-3H3
InChIKeyRDEUEMLABMHJSI-UHFFFAOYSA-N
XLogP11.42
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 156675428
4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2,5,6-trimethylpyrimidine
CID 139516717
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 147845671
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
CID 166031323
2-[2'-[4-(4-isocyanophenyl)naphthalen-1-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenylpyrimidine;2-[2'-[4-(4-isocyanophenyl)naphthalen-1-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-4-naphthalen-2-yl-6-phenylpyrimidine;2-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-[4-(2'-isocyanospiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(2'-isocyanospiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162121733
2-[3-[4-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163776996
5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
CID 160966397
4-(17-phenylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-xanthene]-11-yl)pyridine
CID 134571333
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The IUPAC name of 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine (CID 154626511) is 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine.
What is the SMILES notation for 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The canonical SMILES for 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine is [C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-c5nc(C)nc(C)c5C)c4)ccc2-3)cc1.
What is the InChIKey of 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
The InChIKey is RDEUEMLABMHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-27-28(2)47-29(3)48-44(27)34-11-9-10-31(24-34)33-19-23-37-36-22-18-32(30-16-20-35(46-4)21-17-30)25-40(36)45(41(37)26-33)38-12-5-7-14-42(38)49-43-15-8-6-13-39(43)45/h5-26H,1-3H3.
What are the key properties of 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine?
4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine has a molecular weight of 629.76 g/mol, XLogP of 11.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine is sourced from PubChem (CID 154626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).