2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine

C61H38N2O — CID 140939391

IUPAC2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6c4oc4ccccc46)-c4c(c6ccccc6c6ccccc46)C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C61H38N2O/c1-5-20-39(21-6-1)52-38-53(40-22-7-2-8-23-40)63-60(62-52)42-25-19-24-41(36-42)50-37-51-57(56-49-34-17-18-35-54(49)64-59(50)56)55-47-32-15-13-30-45(47)46-31-14-16-33-48(46)58(55)61(51,43-26-9-3-10-27-43)44-28-11-4-12-29-44/h1-38H
InChIKeyCPXLPXKQMUFKAF-UHFFFAOYSA-N
MW814.99 g/mol
LogP15.71
Rot. Bonds6

About 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine

2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 140939391) has the molecular formula C61H38N2O and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID140939391
Molecular FormulaC61H38N2O
Molecular Weight814.99 g/mol
Exact Mass814.30
IUPAC Name2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6c4oc4ccccc46)-c4c(c6ccccc6c6ccccc46)C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C61H38N2O/c1-5-20-39(21-6-1)52-38-53(40-22-7-2-8-23-40)63-60(62-52)42-25-19-24-41(36-42)50-37-51-57(56-49-34-17-18-35-54(49)64-59(50)56)55-47-32-15-13-30-45(47)46-31-14-16-33-48(46)58(55)61(51,43-26-9-3-10-27-43)44-28-11-4-12-29-44/h1-38H
InChIKeyCPXLPXKQMUFKAF-UHFFFAOYSA-N
XLogP15.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2-[4-(14,14-diphenyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-11-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140939385
4-(4-dibenzofuran-1-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602956
5-[4-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)phenyl]-11,11-diphenylindeno[1,2-c]isoquinoline
CID 168855046
2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine
CID 140939335
2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 163578711
4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
CID 134487417
2,4-diphenyl-6-(4-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-11-ylphenyl)pyrimidine
CID 148773177
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602100
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601926
2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602818
2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 159915324

Frequently Asked Questions

What is the IUPAC name of 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine (CID 140939391) is 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6c4oc4ccccc46)-c4c(c6ccccc6c6ccccc46)C5(c4ccccc4)c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is CPXLPXKQMUFKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2O/c1-5-20-39(21-6-1)52-38-53(40-22-7-2-8-23-40)63-60(62-52)42-25-19-24-41(36-42)50-37-51-57(56-49-34-17-18-35-54(49)64-59(50)56)55-47-32-15-13-30-45(47)46-31-14-16-33-48(46)58(55)61(51,43-26-9-3-10-27-43)44-28-11-4-12-29-44/h1-38H.
What are the key properties of 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 814.99 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 140939391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).