14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene

C40H23N3O — CID 71230085

IUPAC14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2ccc4cccnc4c2c2nc4ccccc4n32)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-4-16-36-29(11-1)31-13-6-12-28(39(31)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)30-19-17-24-10-7-21-41-38(24)37(30)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H
InChIKeyPOSPXFUCGQESMY-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.58
Rot. Bonds2

About 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene

14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene (PubChem CID 71230085) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene.

Molecular Properties

Compound Name14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene
PubChem CID71230085
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2ccc4cccnc4c2c2nc4ccccc4n32)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H23N3O/c1-4-16-36-29(11-1)31-13-6-12-28(39(31)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)30-19-17-24-10-7-21-41-38(24)37(30)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H
InChIKeyPOSPXFUCGQESMY-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 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene?
The IUPAC name of 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene (CID 71230085) is 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene.
What is the SMILES notation for 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene?
The canonical SMILES for 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene is c1cc(-c2ccc3c(c2)c2ccc4cccnc4c2c2nc4ccccc4n32)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene?
The InChIKey is POSPXFUCGQESMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-4-16-36-29(11-1)31-13-6-12-28(39(31)44-36)27-9-5-8-25(22-27)26-18-20-34-32(23-26)30-19-17-24-10-7-21-41-38(24)37(30)40-42-33-14-2-3-15-35(33)43(34)40/h1-23H.
What are the key properties of 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene?
14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-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 14-(3-dibenzofuran-4-ylphenyl)-3,10,24-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(25),21,23-dodecaene is sourced from PubChem (CID 71230085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).