3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C59H36N4O — CID 156551185

IUPAC3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1
InChIInChI=1S/C59H36N4O/c1-3-14-37(15-4-1)50-36-51(44-21-13-20-40(32-44)43-28-31-55-48(33-43)46-22-10-12-25-54(46)64-55)62-59(61-50)39-26-29-45(30-27-39)63-53-24-11-9-23-47(53)56-57(38-16-5-2-6-17-38)60-52-35-42-19-8-7-18-41(42)34-49(52)58(56)63/h1-36H
InChIKeyAHNDEVLZUSTHJR-UHFFFAOYSA-N
MW816.96 g/mol
LogP15.51
Rot. Bonds6

About 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 156551185) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
PubChem CID156551185
Molecular FormulaC59H36N4O
Molecular Weight816.96 g/mol
Exact Mass816.29
IUPAC Name3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1
InChIInChI=1S/C59H36N4O/c1-3-14-37(15-4-1)50-36-51(44-21-13-20-40(32-44)43-28-31-55-48(33-43)46-22-10-12-25-54(46)64-55)62-59(61-50)39-26-29-45(30-27-39)63-53-24-11-9-23-47(53)56-57(38-16-5-2-6-17-38)60-52-35-42-19-8-7-18-41(42)34-49(52)58(56)63/h1-36H
InChIKeyAHNDEVLZUSTHJR-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_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551219
9-(4-dibenzofuran-2-ylphenyl)-3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-dibenzofuran-2-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 159961245
11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 157473231
5-[4-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 90085731
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158561754
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741
3-dibenzofuran-2-yl-9-[4-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 126632003
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480611
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 70659228

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 156551185) is 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3cccc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)nc6cc7ccccc7cc6c54)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The InChIKey is AHNDEVLZUSTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-14-37(15-4-1)50-36-51(44-21-13-20-40(32-44)43-28-31-55-48(33-43)46-22-10-12-25-54(46)64-55)62-59(61-50)39-26-29-45(30-27-39)63-53-24-11-9-23-47(53)56-57(38-16-5-2-6-17-38)60-52-35-42-19-8-7-18-41(42)34-49(52)58(56)63/h1-36H.
What are the key properties of 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-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 3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 156551185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).