18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

C36H26N4 — CID 118204925

About 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (PubChem CID 118204925) has the molecular formula C36H26N4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• PubChem CID: 118204925
• Molecular Formula: C36H26N4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.22
• IUPAC Name: 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• SMILES: CC1(C)c2ccccc2N(c2ccc(-n3c4cccc5c4c4c3cccc4n3nccc53)cc2)c2ccccc21
• InChI: InChI=1S/C36H26N4/c1-36(2)26-10-3-5-12-29(26)38(30-13-6-4-11-27(30)36)23-17-19-24(20-18-23)39-31-14-7-9-25-28-21-22-37-40(28)33-16-8-15-32(39)35(33)34(25)31/h3-22H,1-2H3
• InChIKey: OZQPDEITZBNYCM-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 25.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The IUPAC name of 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (CID 118204925) is 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The canonical SMILES for 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is CC1(C)c2ccccc2N(c2ccc(-n3c4cccc5c4c4c3cccc4n3nccc53)cc2)c2ccccc21.

What is the InChIKey of 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The InChIKey is OZQPDEITZBNYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4/c1-36(2)26-10-3-5-12-29(26)38(30-13-6-4-11-27(30)36)23-17-19-24(20-18-23)39-31-14-7-9-25-28-21-22-37-40(28)33-16-8-15-32(39)35(33)34(25)31/h3-22H,1-2H3.

What are the key properties of 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene has a molecular weight of 514.63 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(9,9-dimethylacridin-10-yl)phenyl]-6,7,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is sourced from PubChem (CID 118204925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).