2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H25N3O2 — CID 167167260

IUPAC2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)cc5c34)n2)cc1
InChIInChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)43-46-44(27-12-5-2-6-13-27)48-45(47-43)33-16-9-17-37-40(33)35-25-29(21-23-36(35)49-37)28-20-22-30-31-14-7-18-38-41(31)42-32(34(30)24-28)15-8-19-39(42)50-38/h1-25H
InChIKeyDZEQIYLASRYJFS-UHFFFAOYSA-N
MW639.71 g/mol
LogP12.08
Rot. Bonds4

About 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167167260) has the molecular formula C45H25N3O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167167260
Molecular FormulaC45H25N3O2
Molecular Weight639.71 g/mol
Exact Mass639.19
IUPAC Name2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)cc5c34)n2)cc1
InChIInChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)43-46-44(27-12-5-2-6-13-27)48-45(47-43)33-16-9-17-37-40(33)35-25-29(21-23-36(35)49-37)28-20-22-30-31-14-7-18-38-41(31)42-32(34(30)24-28)15-8-19-39(42)50-38/h1-25H
InChIKeyDZEQIYLASRYJFS-UHFFFAOYSA-N
XLogP12.08
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198755
2-dibenzofuran-3-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 140946348
2,4-diphenyl-6-[4-(9-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 135234038
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 139304336
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2-phenyl-4-(4-phenylphenyl)-6-(9-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952974
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
2-dibenzofuran-2-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134199357
2-phenyl-4-(3-phenylphenyl)-6-[8-[5-(3-phenylphenyl)naphthalen-1-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946220
2-(6-deuterio-8-triphenylen-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 159142918

Frequently Asked Questions

What is the IUPAC name of 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 167167260) is 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)cc5c34)n2)cc1.
What is the InChIKey of 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DZEQIYLASRYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2/c1-3-10-26(11-4-1)43-46-44(27-12-5-2-6-13-27)48-45(47-43)33-16-9-17-37-40(33)35-25-29(21-23-36(35)49-37)28-20-22-30-31-14-7-18-38-41(31)42-32(34(30)24-28)15-8-19-39(42)50-38/h1-25H.
What are the key properties of 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 639.71 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167167260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).