21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane

C64H48N4O — CID 142569622

IUPAC21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane
SMILESC=C.CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5c(-c6cccc7c6oc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C59H36N4O.C3H8.C2H4/c1-3-15-37(16-4-1)39-29-33-41(34-30-39)57-60-58(42-35-31-40(32-36-42)38-17-5-2-6-18-38)62-59(61-57)63-54-48(50-26-14-25-49-45-21-11-12-28-52(45)64-56(49)50)24-13-27-51(54)53-46-22-9-7-19-43(46)44-20-8-10-23-47(44)55(53)63;1-3-2;1-2/h1-36H;3H2,1-2H3;1-2H2
InChIKeyHNLODVCTADNWOI-UHFFFAOYSA-N
MW889.12 g/mol
LogP17.73
Rot. Bonds6

About 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane

21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane (PubChem CID 142569622) has the molecular formula C64H48N4O and a molecular weight of 889.12 g/mol. Its IUPAC name is 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane.

Molecular Properties

Compound Name21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane
PubChem CID142569622
Molecular FormulaC64H48N4O
Molecular Weight889.12 g/mol
Exact Mass888.38
IUPAC Name21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane
SMILESC=C.CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5c(-c6cccc7c6oc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C59H36N4O.C3H8.C2H4/c1-3-15-37(16-4-1)39-29-33-41(34-30-39)57-60-58(42-35-31-40(32-36-42)38-17-5-2-6-18-38)62-59(61-57)63-54-48(50-26-14-25-49-45-21-11-12-28-52(45)64-56(49)50)24-13-27-51(54)53-46-22-9-7-19-43(46)44-20-8-10-23-47(44)55(53)63;1-3-2;1-2/h1-36H;3H2,1-2H3;1-2H2
InChIKeyHNLODVCTADNWOI-UHFFFAOYSA-N
XLogP17.73
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-dibenzofuran-2-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142570570
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-1-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142570754
19-dibenzofuran-1-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571311
19-dibenzofuran-3-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571840
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 164757797
19-dibenzofuran-3-yl-21-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142570998
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzofuran-8-ylbenzo[a]carbazole;ethane
CID 142571552
4-dibenzofuran-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491359
4-dibenzofuran-4-yl-5-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[b]carbazole;methane
CID 142571046
19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142571147
19-dibenzothiophen-4-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane;ethene
CID 142571891
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287

Frequently Asked Questions

What is the IUPAC name of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane?
The IUPAC name of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane (CID 142569622) is 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane.
What is the SMILES notation for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane?
The canonical SMILES for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane is C=C.CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5c(-c6cccc7c6oc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1.
What is the InChIKey of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane?
The InChIKey is HNLODVCTADNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O.C3H8.C2H4/c1-3-15-37(16-4-1)39-29-33-41(34-30-39)57-60-58(42-35-31-40(32-36-42)38-17-5-2-6-18-38)62-59(61-57)63-54-48(50-26-14-25-49-45-21-11-12-28-52(45)64-56(49)50)24-13-27-51(54)53-46-22-9-7-19-43(46)44-20-8-10-23-47(44)55(53)63;1-3-2;1-2/h1-36H;3H2,1-2H3;1-2H2.
What are the key properties of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane?
21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane has a molecular weight of 889.12 g/mol, XLogP of 17.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-dibenzofuran-4-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethene;propane is sourced from PubChem (CID 142569622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).