2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine

C45H25N3O2 — CID 164721880

IUPAC2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccc7oc8ccccc8c7c6c54)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H25N3O2/c1-2-9-28(10-3-1)43-46-44(48-45(47-43)34-13-8-16-37-41(34)32-11-4-6-14-35(32)49-37)30-21-23-31-29(25-30)20-19-26-17-18-27-22-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)50-38/h1-25H
InChIKeyHFYQQIKQRJCXOU-UHFFFAOYSA-N
MW639.71 g/mol
LogP12.13
Rot. Bonds3

About 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine (PubChem CID 164721880) has the molecular formula C45H25N3O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine
PubChem CID164721880
Molecular FormulaC45H25N3O2
Molecular Weight639.71 g/mol
Exact Mass639.19
IUPAC Name2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccc7oc8ccccc8c7c6c54)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H25N3O2/c1-2-9-28(10-3-1)43-46-44(48-45(47-43)34-13-8-16-37-41(34)32-11-4-6-14-35(32)49-37)30-21-23-31-29(25-30)20-19-26-17-18-27-22-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)50-38/h1-25H
InChIKeyHFYQQIKQRJCXOU-UHFFFAOYSA-N
XLogP12.13
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(12-phenylbenzo[g]phenanthren-3-yl)-1,3,5-triazine;2,4-diphenyl-6-(12-phenylbenzo[c]phenanthren-2-yl)-1,3,5-triazine
CID 162244193
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-dibenzofuran-1-yl-4-phenyl-6-[4-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171607713
2,4-dinaphthalen-2-yl-6-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159361487
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164972990
2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 164721487
2-dibenzofuran-1-yl-4-(6-dibenzofuran-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 171445503
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-dibenzofuran-1-yl-4-phenyl-6-[5-(6-phenylnaphthalen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 176766233
2-dibenzofuran-1-yl-4-phenyl-6-[4-(6-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171607685
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-dibenzofuran-1-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164747858

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine (CID 164721880) is 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccc7oc8ccccc8c7c6c54)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is HFYQQIKQRJCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2/c1-2-9-28(10-3-1)43-46-44(48-45(47-43)34-13-8-16-37-41(34)32-11-4-6-14-35(32)49-37)30-21-23-31-29(25-30)20-19-26-17-18-27-22-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)50-38/h1-25H.
What are the key properties of 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine?
2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 639.71 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164721880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).