2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine

C53H39FN2O — CID 169291008

IUPAC2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(CCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=C3
InChIInChI=1S/C53H39FN2O/c54-40-27-28-43-45(33-40)52(30-13-4-14-31-52)49-44-29-32-53(38-19-9-3-10-20-38,57-50(44)42-22-12-11-21-41(42)48(43)49)39-25-23-37(24-26-39)51-55-46(35-15-5-1-6-16-35)34-47(56-51)36-17-7-2-8-18-36/h1-3,5-12,15-29,32-34H,4,13-14,30-31H2
InChIKeyGQMDXUQUQVBYIJ-UHFFFAOYSA-N
MW738.91 g/mol
LogP13.35
Rot. Bonds5

About 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 169291008) has the molecular formula C53H39FN2O and a molecular weight of 738.91 g/mol. Its IUPAC name is 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID169291008
Molecular FormulaC53H39FN2O
Molecular Weight738.91 g/mol
Exact Mass738.30
IUPAC Name2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(CCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=C3
InChIInChI=1S/C53H39FN2O/c54-40-27-28-43-45(33-40)52(30-13-4-14-31-52)49-44-29-32-53(38-19-9-3-10-20-38,57-50(44)42-22-12-11-21-41(42)48(43)49)39-25-23-37(24-26-39)51-55-46(35-15-5-1-6-16-35)34-47(56-51)36-17-7-2-8-18-36/h1-3,5-12,15-29,32-34H,4,13-14,30-31H2
InChIKeyGQMDXUQUQVBYIJ-UHFFFAOYSA-N
XLogP13.35
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine (CID 169291008) is 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine is Fc1ccc2c(c1)C1(CCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=C3.
What is the InChIKey of 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is GQMDXUQUQVBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39FN2O/c54-40-27-28-43-45(33-40)52(30-13-4-14-31-52)49-44-29-32-53(38-19-9-3-10-20-38,57-50(44)42-22-12-11-21-41(42)48(43)49)39-25-23-37(24-26-39)51-55-46(35-15-5-1-6-16-35)34-47(56-51)36-17-7-2-8-18-36/h1-3,5-12,15-29,32-34H,4,13-14,30-31H2.
What are the key properties of 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 738.91 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(18-fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).