10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine

C34H16FN5OS2 — CID 145413488

IUPAC10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
SMILESFc1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3
InChIInChI=1S/C34H16FN5OS2/c35-24-16-23(21-6-5-7-22-29(21)30(24)32-31(22)38-33(36-17-42)34(39-32)37-18-43)19-12-14-20(15-13-19)40-25-8-1-3-10-27(25)41-28-11-4-2-9-26(28)40/h1-16H
InChIKeyXZIXQGGCGCVWPT-UHFFFAOYSA-N
MW593.67 g/mol
LogP10.13
Rot. Bonds4

About 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine

10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine (PubChem CID 145413488) has the molecular formula C34H16FN5OS2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
PubChem CID145413488
Molecular FormulaC34H16FN5OS2
Molecular Weight593.67 g/mol
Exact Mass593.08
IUPAC Name10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
SMILESFc1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3
InChIInChI=1S/C34H16FN5OS2/c35-24-16-23(21-6-5-7-22-29(21)30(24)32-31(22)38-33(36-17-42)34(39-32)37-18-43)19-12-14-20(15-13-19)40-25-8-1-3-10-27(25)41-28-11-4-2-9-26(28)40/h1-16H
InChIKeyXZIXQGGCGCVWPT-UHFFFAOYSA-N
XLogP10.13
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine (CID 145413488) is 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine is Fc1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c2cccc3c2c1-c1nc(N=C=S)c(N=C=S)nc1-3.
What is the InChIKey of 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?
The InChIKey is XZIXQGGCGCVWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16FN5OS2/c35-24-16-23(21-6-5-7-22-29(21)30(24)32-31(22)38-33(36-17-42)34(39-32)37-18-43)19-12-14-20(15-13-19)40-25-8-1-3-10-27(25)41-28-11-4-2-9-26(28)40/h1-16H.
What are the key properties of 10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine?
10-[4-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),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-(2-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine is sourced from PubChem (CID 145413488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).