2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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

C50H35FN2O — CID 169290881

IUPAC2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C1
InChIInChI=1S/C50H35FN2O/c1-49(2)42-23-12-11-22-40(42)45-38-20-9-10-21-39(38)47-41(46(45)49)28-29-50(54-47,35-24-26-37(51)27-25-35)36-19-13-18-34(30-36)48-52-43(32-14-5-3-6-15-32)31-44(53-48)33-16-7-4-8-17-33/h3-31H,1-2H3
InChIKeyCDIMJMNUHMBJTO-UHFFFAOYSA-N
MW698.84 g/mol
LogP12.43
Rot. Bonds5

About 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 169290881) has the molecular formula C50H35FN2O and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 CID169290881
Molecular FormulaC50H35FN2O
Molecular Weight698.84 g/mol
Exact Mass698.27
IUPAC Name2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C1
InChIInChI=1S/C50H35FN2O/c1-49(2)42-23-12-11-22-40(42)45-38-20-9-10-21-39(38)47-41(46(45)49)28-29-50(54-47,35-24-26-37(51)27-25-35)36-19-13-18-34(30-36)48-52-43(32-14-5-3-6-15-32)31-44(53-48)33-16-7-4-8-17-33/h3-31H,1-2H3
InChIKeyCDIMJMNUHMBJTO-UHFFFAOYSA-N
XLogP12.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 169290881) is 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C=C1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 CDIMJMNUHMBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35FN2O/c1-49(2)42-23-12-11-22-40(42)45-38-20-9-10-21-39(38)47-41(46(45)49)28-29-50(54-47,35-24-26-37(51)27-25-35)36-19-13-18-34(30-36)48-52-43(32-14-5-3-6-15-32)31-44(53-48)33-16-7-4-8-17-33/h3-31H,1-2H3.
What are the key properties of 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 698.84 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-21,21-dimethyl-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 169290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).