5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene

C31H25NO — CID 176845056

IUPAC5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1c3cnc(-c4cccc5c4oc4ccccc45)cc3C2C2CCCCC12
InChIInChI=1S/C31H25NO/c1-3-11-21-19(9-1)29-20-10-2-4-12-22(20)30(21)26-17-32-27(16-25(26)29)24-14-7-13-23-18-8-5-6-15-28(18)33-31(23)24/h1,3,5-9,11,13-17,20,22,29-30H,2,4,10,12H2
InChIKeyQDVQCOUAOUEELS-UHFFFAOYSA-N
MW427.55 g/mol
LogP8.05
Rot. Bonds1

About 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene

5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene (PubChem CID 176845056) has the molecular formula C31H25NO and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
PubChem CID176845056
Molecular FormulaC31H25NO
Molecular Weight427.55 g/mol
Exact Mass427.19
IUPAC Name5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1c3cnc(-c4cccc5c4oc4ccccc45)cc3C2C2CCCCC12
InChIInChI=1S/C31H25NO/c1-3-11-21-19(9-1)29-20-10-2-4-12-22(20)30(21)26-17-32-27(16-25(26)29)24-14-7-13-23-18-8-5-6-15-28(18)33-31(23)24/h1,3,5-9,11,13-17,20,22,29-30H,2,4,10,12H2
InChIKeyQDVQCOUAOUEELS-UHFFFAOYSA-N
XLogP8.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene 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
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
2-dibenzofuran-4-ylpyridine
CID 59500175
3,4-dideuterio-2-dibenzofuran-4-yl-5-methylpyridine
CID 154588250
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
2-dibenzofuran-4-yl-5-propan-2-ylpyridine
CID 71236317
4-benzyl-2-dibenzofuran-4-yl-5-methylpyridine
CID 162707040
2-dibenzofuran-4-yl-5-naphthalen-2-ylpyridine
CID 171576906
4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109
4-(2-adamantyl)-2-dibenzofuran-4-ylpyridine
CID 156655181

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The IUPAC name of 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene (CID 176845056) is 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The canonical SMILES for 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene is c1ccc2c(c1)C1c3cnc(-c4cccc5c4oc4ccccc45)cc3C2C2CCCCC12.
What is the InChIKey of 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
The InChIKey is QDVQCOUAOUEELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO/c1-3-11-21-19(9-1)29-20-10-2-4-12-22(20)30(21)26-17-32-27(16-25(26)29)24-14-7-13-23-18-8-5-6-15-28(18)33-31(23)24/h1,3,5-9,11,13-17,20,22,29-30H,2,4,10,12H2.
What are the key properties of 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene?
5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene has a molecular weight of 427.55 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 176845056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).