10-[4-(6-fluoro-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

About 10-[4-(6-fluoro-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-(6-fluoro-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 145413896) has the molecular formula C34H16FN5OS2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 10-[4-(6-fluoro-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-(6-fluoro-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	145413896
Molecular Formula	C34H16FN5OS2
Molecular Weight	593.67 g/mol
Exact Mass	593.08
IUPAC Name	10-[4-(6-fluoro-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	Fc1ccc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c13)-c1nc(N=C=S)c(N=C=S)nc1-2
InChI	InChI=1S/C34H16FN5OS2/c35-24-16-15-23-29-22(31-32(23)39-34(37-18-43)33(38-31)36-17-42)14-13-21(30(24)29)19-9-11-20(12-10-19)40-25-5-1-3-7-27(25)41-28-8-4-2-6-26(28)40/h1-16H
InChIKey	ZWIVBAQORUMZJQ-UHFFFAOYSA-N
XLogP	10.13
TPSA	62.97 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	10.13
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-[4-(6-fluoro-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-(6-fluoro-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 145413896) is 10-[4-(6-fluoro-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-(6-fluoro-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-(6-fluoro-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 Fc1ccc2c3c(ccc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c13)-c1nc(N=C=S)c(N=C=S)nc1-2.

What is the InChIKey of 10-[4-(6-fluoro-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 ZWIVBAQORUMZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16FN5OS2/c35-24-16-15-23-29-22(31-32(23)39-34(37-18-43)33(38-31)36-17-42)14-13-21(30(24)29)19-9-11-20(12-10-19)40-25-5-1-3-7-27(25)41-28-8-4-2-6-26(28)40/h1-16H.

What are the key properties of 10-[4-(6-fluoro-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-(6-fluoro-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 593.67 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(6-fluoro-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 145413896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).