19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C40H23N3O — CID 71230109

IUPAC19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESc1cc(-c2cc3c4ncccc4n4c5ccccc5nc4c3c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-2-14-29-27(12-1)31(23-32-37(29)40-42-33-17-4-5-18-34(33)43(40)35-19-9-21-41-38(32)35)25-11-7-10-24(22-25)26-15-8-16-30-28-13-3-6-20-36(28)44-39(26)30/h1-23H
InChIKeyPURHENCRAMXESM-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.58
Rot. Bonds2

About 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 71230109) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID71230109
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESc1cc(-c2cc3c4ncccc4n4c5ccccc5nc4c3c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-2-14-29-27(12-1)31(23-32-37(29)40-42-33-17-4-5-18-34(33)43(40)35-19-9-21-41-38(32)35)25-11-7-10-24(22-25)26-15-8-16-30-28-13-3-6-20-36(28)44-39(26)30/h1-23H
InChIKeyPURHENCRAMXESM-UHFFFAOYSA-N
XLogP10.58
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 71230109) is 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is c1cc(-c2cc3c4ncccc4n4c5ccccc5nc4c3c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is PURHENCRAMXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-2-14-29-27(12-1)31(23-32-37(29)40-42-33-17-4-5-18-34(33)43(40)35-19-9-21-41-38(32)35)25-11-7-10-24(22-25)26-15-8-16-30-28-13-3-6-20-36(28)44-39(26)30/h1-23H.
What are the key properties of 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 561.64 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-dibenzofuran-4-ylphenyl)-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 71230109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).