2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine

C49H34N2 — CID 118191054

IUPAC2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine
SMILESCc1ccccc1-c1c(C)ccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H34N2/c1-31-16-9-10-21-35(31)45-32(2)28-29-42-47(45)37-23-12-14-26-40(37)49(42)39-25-13-11-22-36(39)46-38(24-15-27-41(46)49)48-50-43(33-17-5-3-6-18-33)30-44(51-48)34-19-7-4-8-20-34/h3-30H,1-2H3
InChIKeyKMZNMTMGUACYMF-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.10
Rot. Bonds4

About 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine

2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine (PubChem CID 118191054) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine
PubChem CID118191054
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine
SMILESCc1ccccc1-c1c(C)ccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H34N2/c1-31-16-9-10-21-35(31)45-32(2)28-29-42-47(45)37-23-12-14-26-40(37)49(42)39-25-13-11-22-36(39)46-38(24-15-27-41(46)49)48-50-43(33-17-5-3-6-18-33)30-44(51-48)34-19-7-4-8-20-34/h3-30H,1-2H3
InChIKeyKMZNMTMGUACYMF-UHFFFAOYSA-N
XLogP12.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4-phenyl-6-(3-phenyl-5-propan-2-ylphenyl)-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146663925
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537023
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287651
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
2,4-diphenyl-6-[3-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614290
4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
CID 168908932

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine (CID 118191054) is 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine is Cc1ccccc1-c1c(C)ccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The InChIKey is KMZNMTMGUACYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-31-16-9-10-21-35(31)45-32(2)28-29-42-47(45)37-23-12-14-26-40(37)49(42)39-25-13-11-22-36(39)46-38(24-15-27-41(46)49)48-50-43(33-17-5-3-6-18-33)30-44(51-48)34-19-7-4-8-20-34/h3-30H,1-2H3.
What are the key properties of 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine?
2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine has a molecular weight of 650.83 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 118191054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).