2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

C31H19N5S2 — CID 145413787

About 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (PubChem CID 145413787) has the molecular formula C31H19N5S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
• PubChem CID: 145413787
• Molecular Formula: C31H19N5S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
• SMILES: CC1(C)c2ccccc2N(c2ccc3cccc4c3c2-c2nc(N=C=S)c(N=C=S)nc2-4)c2ccccc21
• InChI: InChI=1S/C31H19N5S2/c1-31(2)20-10-3-5-12-22(20)36(23-13-6-4-11-21(23)31)24-15-14-18-8-7-9-19-25(18)26(24)28-27(19)34-29(32-16-37)30(35-28)33-17-38/h3-15H,1-2H3
• InChIKey: KYNIITYZDIHGNO-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 53.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The IUPAC name of 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (CID 145413787) is 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.

What is the SMILES notation for 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The canonical SMILES for 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is CC1(C)c2ccccc2N(c2ccc3cccc4c3c2-c2nc(N=C=S)c(N=C=S)nc2-4)c2ccccc21.

What is the InChIKey of 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The InChIKey is KYNIITYZDIHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5S2/c1-31(2)20-10-3-5-12-22(20)36(23-13-6-4-11-21(23)31)24-15-14-18-8-7-9-19-25(18)26(24)28-27(19)34-29(32-16-37)30(35-28)33-17-38/h3-15H,1-2H3.

What are the key properties of 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene has a molecular weight of 525.66 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is sourced from PubChem (CID 145413787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).