2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine

C57H47FN2O — CID 169290807

IUPAC2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)C=C2
InChIInChI=1S/C57H47FN2O/c1-54(2)34-55(3,4)36-56(35-54)47-32-42(58)28-29-45(47)50-43-22-14-15-23-44(43)52-46(51(50)56)30-31-57(61-52,40-20-12-7-13-21-40)41-26-24-39(25-27-41)53-59-48(37-16-8-5-9-17-37)33-49(60-53)38-18-10-6-11-19-38/h5-33H,34-36H2,1-4H3
InChIKeyRQLIEHGOINIXDA-UHFFFAOYSA-N
MW795.01 g/mol
LogP14.62
Rot. Bonds5

About 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 169290807) has the molecular formula C57H47FN2O and a molecular weight of 795.01 g/mol. Its IUPAC name is 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID169290807
Molecular FormulaC57H47FN2O
Molecular Weight795.01 g/mol
Exact Mass794.37
IUPAC Name2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)C=C2
InChIInChI=1S/C57H47FN2O/c1-54(2)34-55(3,4)36-56(35-54)47-32-42(58)28-29-45(47)50-43-22-14-15-23-44(43)52-46(51(50)56)30-31-57(61-52,40-20-12-7-13-21-40)41-26-24-39(25-27-41)53-59-48(37-16-8-5-9-17-37)33-49(60-53)38-18-10-6-11-19-38/h5-33H,34-36H2,1-4H3
InChIKeyRQLIEHGOINIXDA-UHFFFAOYSA-N
XLogP14.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.01
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-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-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine (CID 169290807) is 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine is CC1(C)CC(C)(C)CC2(C1)c1cc(F)ccc1-c1c2c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)C=C2.
What is the InChIKey of 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is RQLIEHGOINIXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47FN2O/c1-54(2)34-55(3,4)36-56(35-54)47-32-42(58)28-29-45(47)50-43-22-14-15-23-44(43)52-46(51(50)56)30-31-57(61-52,40-20-12-7-13-21-40)41-26-24-39(25-27-41)53-59-48(37-16-8-5-9-17-37)33-49(60-53)38-18-10-6-11-19-38/h5-33H,34-36H2,1-4H3.
What are the key properties of 2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(18-fluoro-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 795.01 g/mol, XLogP of 14.62, 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-1',1',5',5'-tetramethyl-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-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).