2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

C53H38F4N2O2 — CID 169290809

IUPAC2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2c(F)cc(F)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C53H38F4N2O2/c1-4-52(5-2)48-41(27-37(55)29-43(48)57)46-40-26-36(54)28-42(56)47(40)50-39(49(46)52)24-25-53(61-50,35-20-22-38(60-3)23-21-35)34-18-16-33(17-19-34)51-58-44(31-12-8-6-9-13-31)30-45(59-51)32-14-10-7-11-15-32/h6-30H,4-5H2,1-3H3
InChIKeyFBSLEDIIFYISSB-UHFFFAOYSA-N
MW810.89 g/mol
LogP13.63
Rot. Bonds8

About 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 169290809) has the molecular formula C53H38F4N2O2 and a molecular weight of 810.89 g/mol. Its IUPAC name is 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID169290809
Molecular FormulaC53H38F4N2O2
Molecular Weight810.89 g/mol
Exact Mass810.29
IUPAC Name2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2c(F)cc(F)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C53H38F4N2O2/c1-4-52(5-2)48-41(27-37(55)29-43(48)57)46-40-26-36(54)28-42(56)47(40)50-39(49(46)52)24-25-53(61-50,35-20-22-38(60-3)23-21-35)34-18-16-33(17-19-34)51-58-44(31-12-8-6-9-13-31)30-45(59-51)32-14-10-7-11-15-32/h6-30H,4-5H2,1-3H3
InChIKeyFBSLEDIIFYISSB-UHFFFAOYSA-N
XLogP13.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.89
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (CID 169290809) is 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is CCC1(CC)c2c(F)cc(F)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1.
What is the InChIKey of 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is FBSLEDIIFYISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38F4N2O2/c1-4-52(5-2)48-41(27-37(55)29-43(48)57)46-40-26-36(54)28-42(56)47(40)50-39(49(46)52)24-25-53(61-50,35-20-22-38(60-3)23-21-35)34-18-16-33(17-19-34)51-58-44(31-12-8-6-9-13-31)30-45(59-51)32-14-10-7-11-15-32/h6-30H,4-5H2,1-3H3.
What are the key properties of 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 810.89 g/mol, XLogP of 13.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[21,21-diethyl-9,11,17,19-tetrafluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).