12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C53H34N4O — CID 155430253

IUPAC12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4oc5ccccc5c4c3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C53H34N4O/c1-3-13-33(14-4-1)51-54-52(34-15-5-2-6-16-34)56-53(55-51)42-25-24-40(32-43(42)39-23-26-50-46(29-39)41-21-11-12-22-49(41)58-50)57-47-30-37-19-9-7-17-35(37)27-44(47)45-28-36-18-8-10-20-38(36)31-48(45)57/h1-32,53H,(H,54,55,56)
InChIKeyWGUFFZAZEJXPPA-UHFFFAOYSA-N
MW742.88 g/mol
LogP13.15
Rot. Bonds5

About 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155430253) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155430253
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(C2=NC(c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4oc5ccccc5c4c3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C53H34N4O/c1-3-13-33(14-4-1)51-54-52(34-15-5-2-6-16-34)56-53(55-51)42-25-24-40(32-43(42)39-23-26-50-46(29-39)41-21-11-12-22-49(41)58-50)57-47-30-37-19-9-7-17-35(37)27-44(47)45-28-36-18-8-10-20-38(36)31-48(45)57/h1-32,53H,(H,54,55,56)
InChIKeyWGUFFZAZEJXPPA-UHFFFAOYSA-N
XLogP13.15
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

12-[3-dibenzofuran-2-yl-4-[2,6-di(dibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155430552
9-[8-[8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 166962098
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764
3-[9-[9-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137218561
9-[7-(2-dibenzofuran-4-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 146395683
12-[4-[4,6-bis[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-3-dibenzofuran-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155430129
12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167043912
2-[2-dibenzofuran-3-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 164975374
12-[1-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166700730
5-[4-[4-naphthalen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699268
2-[6-dibenzofuran-2-yl-4-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156575051
5-[3-naphtho[1,2-b][1]benzothiol-6-yl-4-[6-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430320

Frequently Asked Questions

What is the IUPAC name of 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155430253) is 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(C2=NC(c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4oc5ccccc5c4c3)NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is WGUFFZAZEJXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c1-3-13-33(14-4-1)51-54-52(34-15-5-2-6-16-34)56-53(55-51)42-25-24-40(32-43(42)39-23-26-50-46(29-39)41-21-11-12-22-49(41)58-50)57-47-30-37-19-9-7-17-35(37)27-44(47)45-28-36-18-8-10-20-38(36)31-48(45)57/h1-32,53H,(H,54,55,56).
What are the key properties of 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 742.88 g/mol, XLogP of 13.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-dibenzofuran-2-yl-4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155430253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).