2-[4-[5-(3,5-difluorophenyl)-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

C50H34F2N2O — CID 169290949

IUPAC2-[4-[5-(3,5-difluorophenyl)-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(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)(c2cc(F)cc(F)c2)C=C1
InChIInChI=1S/C50H34F2N2O/c1-49(2)42-20-12-11-19-40(42)45-38-17-9-10-18-39(38)47-41(46(45)49)25-26-50(55-47,35-27-36(51)29-37(52)28-35)34-23-21-33(22-24-34)48-53-43(31-13-5-3-6-14-31)30-44(54-48)32-15-7-4-8-16-32/h3-30H,1-2H3
InChIKeyIQAQOZQMYWBWCY-UHFFFAOYSA-N
MW716.83 g/mol
LogP12.56
Rot. Bonds5

About 2-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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 169290949) has the molecular formula C50H34F2N2O and a molecular weight of 716.83 g/mol. Its IUPAC name is 2-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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 CID169290949
Molecular FormulaC50H34F2N2O
Molecular Weight716.83 g/mol
Exact Mass716.26
IUPAC Name2-[4-[5-(3,5-difluorophenyl)-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(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)(c2cc(F)cc(F)c2)C=C1
InChIInChI=1S/C50H34F2N2O/c1-49(2)42-20-12-11-19-40(42)45-38-17-9-10-18-39(38)47-41(46(45)49)25-26-50(55-47,35-27-36(51)29-37(52)28-35)34-23-21-33(22-24-34)48-53-43(31-13-5-3-6-14-31)30-44(54-48)32-15-7-4-8-16-32/h3-30H,1-2H3
InChIKeyIQAQOZQMYWBWCY-UHFFFAOYSA-N
XLogP12.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-(3,5-difluorophenyl)-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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Related Compounds

2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-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 169291080
4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
CID 169291025
2-[5-(4-fluorophenyl)-10,11-dimethoxy-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]-4,6-diphenylpyrimidine
CID 169290833
2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-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-diphenyl-1,3,5-triazine
CID 169290879
5,5-bis(4-bromophenyl)-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-nonaene
CID 170585331
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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
CID 170015510
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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
CID 168851647
2-[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]quinazoline
CID 169290848
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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-nonaene
CID 168851603
methyl 4-[5-(4-methoxyphenyl)-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]benzoate
CID 168851900
5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-phenylphenyl)-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-18-carbonitrile
CID 169307100
2-[21,21-diethyl-5-(4-methoxyphenyl)-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]-4,6-diphenylpyrimidine
CID 169291009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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 169290949) is 2-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)(c2cc(F)cc(F)c2)C=C1.
What is the InChIKey of 2-[4-[5-(3,5-difluorophenyl)-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 IQAQOZQMYWBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F2N2O/c1-49(2)42-20-12-11-19-40(42)45-38-17-9-10-18-39(38)47-41(46(45)49)25-26-50(55-47,35-27-36(51)29-37(52)28-35)34-23-21-33(22-24-34)48-53-43(31-13-5-3-6-14-31)30-44(54-48)32-15-7-4-8-16-32/h3-30H,1-2H3.
What are the key properties of 2-[4-[5-(3,5-difluorophenyl)-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-[4-[5-(3,5-difluorophenyl)-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 716.83 g/mol, XLogP of 12.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,5-difluorophenyl)-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 169290949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).