10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine

C34H17N5OS2 — CID 145413607

About 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine

10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine (PubChem CID 145413607) has the molecular formula C34H17N5OS2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
• PubChem CID: 145413607
• Molecular Formula: C34H17N5OS2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.09
• IUPAC Name: 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
• SMILES: S=C=Nc1nc2c(nc1N=C=S)-c1ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c3cccc-2c13
• InChI: InChI=1S/C34H17N5OS2/c41-18-35-33-34(36-19-42)38-32-25-17-16-22(23-6-5-7-24(30(23)25)31(32)37-33)20-12-14-21(15-13-20)39-26-8-1-3-10-28(26)40-29-11-4-2-9-27(29)39/h1-17H
• InChIKey: YSVOBXGXPSOZQK-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?

The IUPAC name of 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine (CID 145413607) is 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine.

What is the SMILES notation for 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?

The canonical SMILES for 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine is S=C=Nc1nc2c(nc1N=C=S)-c1ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c3cccc-2c13.

What is the InChIKey of 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?

The InChIKey is YSVOBXGXPSOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N5OS2/c41-18-35-33-34(36-19-42)38-32-25-17-16-22(23-6-5-7-24(30(23)25)31(32)37-33)20-12-14-21(15-13-20)39-26-8-1-3-10-28(26)40-29-11-4-2-9-27(29)39/h1-17H.

What are the key properties of 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?

10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine has a molecular weight of 575.68 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine is sourced from PubChem (CID 145413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).