5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

C40H21N3O2 — CID 164528112

IUPAC5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESc1ccc2c(c1)oc1c(-c3cc4c5cccc6c7cc(-c8cccc9c8oc8ccccc89)ncc7n(c4cn3)c56)cccc12
InChIInChI=1S/C40H21N3O2/c1-3-16-36-22(8-1)26-12-6-14-28(39(26)44-36)32-18-30-24-10-5-11-25-31-19-33(42-21-35(31)43(38(24)25)34(30)20-41-32)29-15-7-13-27-23-9-2-4-17-37(23)45-40(27)29/h1-21H
InChIKeyCYSUXUXBBPVABP-UHFFFAOYSA-N
MW575.63 g/mol
LogP10.76
Rot. Bonds2

About 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (PubChem CID 164528112) has the molecular formula C40H21N3O2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
PubChem CID164528112
Molecular FormulaC40H21N3O2
Molecular Weight575.63 g/mol
Exact Mass575.16
IUPAC Name5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESc1ccc2c(c1)oc1c(-c3cc4c5cccc6c7cc(-c8cccc9c8oc8ccccc89)ncc7n(c4cn3)c56)cccc12
InChIInChI=1S/C40H21N3O2/c1-3-16-36-22(8-1)26-12-6-14-28(39(26)44-36)32-18-30-24-10-5-11-25-31-19-33(42-21-35(31)43(38(24)25)34(30)20-41-32)29-15-7-13-27-23-9-2-4-17-37(23)45-40(27)29/h1-21H
InChIKeyCYSUXUXBBPVABP-UHFFFAOYSA-N
XLogP10.76
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene with MolForge

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Related Compounds

4-dibenzofuran-4-yl-8,16-dioxa-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10,12,14-heptaene
CID 162500362
3-dibenzofuran-4-yl-[1]benzothiolo[3,2-c]pyridine
CID 170531478
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CID 71236317
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
4-benzyl-2-dibenzofuran-4-yl-5-methylpyridine
CID 162707040
2-dibenzofuran-4-ylpyridine
CID 59500175
3,4-dideuterio-2-dibenzofuran-4-yl-5-methylpyridine
CID 154588250
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331
2-dibenzofuran-4-yl-4-(1-phenylethyl)pyridine
CID 162707337
2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
2-dibenzofuran-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 123749789

Frequently Asked Questions

What is the IUPAC name of 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The IUPAC name of 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (CID 164528112) is 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.
What is the SMILES notation for 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The canonical SMILES for 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is c1ccc2c(c1)oc1c(-c3cc4c5cccc6c7cc(-c8cccc9c8oc8ccccc89)ncc7n(c4cn3)c56)cccc12.
What is the InChIKey of 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The InChIKey is CYSUXUXBBPVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3O2/c1-3-16-36-22(8-1)26-12-6-14-28(39(26)44-36)32-18-30-24-10-5-11-25-31-19-33(42-21-35(31)43(38(24)25)34(30)20-41-32)29-15-7-13-27-23-9-2-4-17-37(23)45-40(27)29/h1-21H.
What are the key properties of 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene has a molecular weight of 575.63 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 164528112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).