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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine

C54H41FN2O — CID 169290811

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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(CCCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=C3
InChIInChI=1S/C54H41FN2O/c55-41-28-29-44-46(34-41)53(31-14-1-2-15-32-53)50-45-30-33-54(39-20-10-5-11-21-39,58-51(45)43-23-13-12-22-42(43)49(44)50)40-26-24-38(25-27-40)52-56-47(36-16-6-3-7-17-36)35-48(57-52)37-18-8-4-9-19-37/h3-13,16-30,33-35H,1-2,14-15,31-32H2
InChIKeyFCDOZPUTDIMUHE-UHFFFAOYSA-N
MW752.93 g/mol
LogP13.74
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'-cycloheptane]-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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 169290811) has the molecular formula C54H41FN2O and a molecular weight of 752.93 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'-cycloheptane]-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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID169290811
Molecular FormulaC54H41FN2O
Molecular Weight752.93 g/mol
Exact Mass752.32
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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(CCCCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C=C3
InChIInChI=1S/C54H41FN2O/c55-41-28-29-44-46(34-41)53(31-14-1-2-15-32-53)50-45-30-33-54(39-20-10-5-11-21-39,58-51(45)43-23-13-12-22-42(43)49(44)50)40-26-24-38(25-27-40)52-56-47(36-16-6-3-7-17-36)35-48(57-52)37-18-8-4-9-19-37/h3-13,16-30,33-35H,1-2,14-15,31-32H2
InChIKeyFCDOZPUTDIMUHE-UHFFFAOYSA-N
XLogP13.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 513.74
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'-cycloheptane]-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'-cycloheptane]-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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine (CID 169290811) 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'-cycloheptane]-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'-cycloheptane]-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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine is Fc1ccc2c(c1)C1(CCCCCC1)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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is FCDOZPUTDIMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41FN2O/c55-41-28-29-44-46(34-41)53(31-14-1-2-15-32-53)50-45-30-33-54(39-20-10-5-11-21-39,58-51(45)43-23-13-12-22-42(43)49(44)50)40-26-24-38(25-27-40)52-56-47(36-16-6-3-7-17-36)35-48(57-52)37-18-8-4-9-19-37/h3-13,16-30,33-35H,1-2,14-15,31-32H2.
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'-cycloheptane]-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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 752.93 g/mol, XLogP of 13.74, 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'-cycloheptane]-5-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).