2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

C52H39FN2O — CID 169290875

IUPAC2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C52H39FN2O/c1-3-51(4-2)44-22-14-13-21-42(44)47-40-19-11-12-20-41(40)49-43(48(47)51)31-32-52(56-49,38-27-29-39(53)30-28-38)37-25-23-36(24-26-37)50-54-45(34-15-7-5-8-16-34)33-46(55-50)35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3
InChIKeyKREVHTOXRXLDGO-UHFFFAOYSA-N
MW726.89 g/mol
LogP13.21
Rot. Bonds7

About 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 169290875) has the molecular formula C52H39FN2O and a molecular weight of 726.89 g/mol. Its IUPAC name is 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID169290875
Molecular FormulaC52H39FN2O
Molecular Weight726.89 g/mol
Exact Mass726.30
IUPAC Name2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C52H39FN2O/c1-3-51(4-2)44-22-14-13-21-42(44)47-40-19-11-12-20-41(40)49-43(48(47)51)31-32-52(56-49,38-27-29-39(53)30-28-38)37-25-23-36(24-26-37)50-54-45(34-15-7-5-8-16-34)33-46(55-50)35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3
InChIKeyKREVHTOXRXLDGO-UHFFFAOYSA-N
XLogP13.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-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-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine (CID 169290875) is 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)C=C1.
What is the InChIKey of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is KREVHTOXRXLDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39FN2O/c1-3-51(4-2)44-22-14-13-21-42(44)47-40-19-11-12-20-41(40)49-43(48(47)51)31-32-52(56-49,38-27-29-39(53)30-28-38)37-25-23-36(24-26-37)50-54-45(34-15-7-5-8-16-34)33-46(55-50)35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3.
What are the key properties of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 726.89 g/mol, XLogP of 13.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).