17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C59H36N4O — CID 147592306

IUPAC17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4ccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N4O/c1-4-15-39(16-5-1)57-56-46(33-34-53-55(56)48-22-10-12-25-52(48)63(53)42-19-8-3-9-20-42)44-32-31-41(35-51(44)60-57)50-36-49(61-59(62-50)40-17-6-2-7-18-40)38-29-27-37(28-30-38)43-23-14-24-47-45-21-11-13-26-54(45)64-58(43)47/h1-36H
InChIKeyFYNFNYDQZSWFIS-UHFFFAOYSA-N
MW816.96 g/mol
LogP15.51
Rot. Bonds6

About 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 147592306) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID147592306
Molecular FormulaC59H36N4O
Molecular Weight816.96 g/mol
Exact Mass816.29
IUPAC Name17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4ccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N4O/c1-4-15-39(16-5-1)57-56-46(33-34-53-55(56)48-22-10-12-25-52(48)63(53)42-19-8-3-9-20-42)44-32-31-41(35-51(44)60-57)50-36-49(61-59(62-50)40-17-6-2-7-18-40)38-29-27-37(28-30-38)43-23-14-24-47-45-21-11-13-26-54(45)64-58(43)47/h1-36H
InChIKeyFYNFNYDQZSWFIS-UHFFFAOYSA-N
XLogP15.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584659
17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 147474251
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146541205
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 166584557
17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 149267202
9-(4-dibenzofuran-4-ylphenyl)-2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 118149434
3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153906
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158159286
14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122308
3-dibenzofuran-3-yl-11-(4,6-diphenyl-2-pyridinyl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;3-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;3-dibenzofuran-4-yl-11-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 159169194
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621

Frequently Asked Questions

What is the IUPAC name of 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 147592306) is 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c4ccc4c3c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is FYNFNYDQZSWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-4-15-39(16-5-1)57-56-46(33-34-53-55(56)48-22-10-12-25-52(48)63(53)42-19-8-3-9-20-42)44-32-31-41(35-51(44)60-57)50-36-49(61-59(62-50)40-17-6-2-7-18-40)38-29-27-37(28-30-38)43-23-14-24-47-45-21-11-13-26-54(45)64-58(43)47/h1-36H.
What are the key properties of 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 816.96 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 147592306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).