2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C47H27N3O2 — CID 169053284

IUPAC2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C47H27N3O2/c1-2-10-28(11-3-1)29-12-8-13-32(24-29)45-48-46(50-47(49-45)37-16-9-19-42-44(37)36-15-5-7-18-41(36)51-42)33-22-23-34-30(25-33)20-21-31-26-43-39(27-38(31)34)35-14-4-6-17-40(35)52-43/h1-27H
InChIKeyCSKYSRQEMOUQIP-UHFFFAOYSA-N
MW665.75 g/mol
LogP12.64
Rot. Bonds4

About 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 169053284) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID169053284
Molecular FormulaC47H27N3O2
Molecular Weight665.75 g/mol
Exact Mass665.21
IUPAC Name2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C47H27N3O2/c1-2-10-28(11-3-1)29-12-8-13-32(24-29)45-48-46(50-47(49-45)37-16-9-19-42-44(37)36-15-5-7-18-41(36)51-42)33-22-23-34-30(25-33)20-21-31-26-43-39(27-38(31)34)35-14-4-6-17-40(35)52-43/h1-27H
InChIKeyCSKYSRQEMOUQIP-UHFFFAOYSA-N
XLogP12.64
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 512.64
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-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzofuran-8-yl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174198496
2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 174198668
2-dibenzofuran-1-yl-4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163779888
2-dibenzofuran-1-yl-4-[3-(4-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163687766
2-dibenzofuran-1-yl-4-(6-phenylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 162504507
2-naphthalen-2-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166848571
2-dibenzofuran-1-yl-4-dibenzofuran-2-yl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165036845
2-(7-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166742269
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-dibenzofuran-1-yl-4-[4-[4-(3-dibenzofuran-2-ylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 163767247
2-dibenzofuran-1-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170927804

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 169053284) is 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is CSKYSRQEMOUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O2/c1-2-10-28(11-3-1)29-12-8-13-32(24-29)45-48-46(50-47(49-45)37-16-9-19-42-44(37)36-15-5-7-18-41(36)51-42)33-22-23-34-30(25-33)20-21-31-26-43-39(27-38(31)34)35-14-4-6-17-40(35)52-43/h1-27H.
What are the key properties of 2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-dibenzofuran-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 665.75 g/mol, XLogP of 12.64, 4 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-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169053284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).