[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate

C40H20N6S4 — CID 145413503

IUPAC[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate
SMILESN#CSc1nc2c(nc1SC#N)-c1cc(N3c4ccccc4Sc4ccccc43)c(N3c4ccccc4Sc4ccccc43)c3cccc-2c13
InChIInChI=1S/C40H20N6S4/c41-21-47-39-40(48-22-42)44-37-25-20-30(45-26-12-1-5-16-31(26)49-32-17-6-2-13-27(32)45)38(24-11-9-10-23(35(24)25)36(37)43-39)46-28-14-3-7-18-33(28)50-34-19-8-4-15-29(34)46/h1-20H
InChIKeyPFOIRNBJNHGJIG-UHFFFAOYSA-N
MW712.91 g/mol
LogP12.29
Rot. Bonds4

About [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate

[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate (PubChem CID 145413503) has the molecular formula C40H20N6S4 and a molecular weight of 712.91 g/mol. Its IUPAC name is [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate.

Molecular Properties

Compound Name[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate
PubChem CID145413503
Molecular FormulaC40H20N6S4
Molecular Weight712.91 g/mol
Exact Mass712.06
IUPAC Name[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate
SMILESN#CSc1nc2c(nc1SC#N)-c1cc(N3c4ccccc4Sc4ccccc43)c(N3c4ccccc4Sc4ccccc43)c3cccc-2c13
InChIInChI=1S/C40H20N6S4/c41-21-47-39-40(48-22-42)44-37-25-20-30(45-26-12-1-5-16-31(26)49-32-17-6-2-13-27(32)45)38(24-11-9-10-23(35(24)25)36(37)43-39)46-28-14-3-7-18-33(28)50-34-19-8-4-15-29(34)46/h1-20H
InChIKeyPFOIRNBJNHGJIG-UHFFFAOYSA-N
XLogP12.29
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate?
The IUPAC name of [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate (CID 145413503) is [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate.
What is the SMILES notation for [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate?
The canonical SMILES for [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate is N#CSc1nc2c(nc1SC#N)-c1cc(N3c4ccccc4Sc4ccccc43)c(N3c4ccccc4Sc4ccccc43)c3cccc-2c13.
What is the InChIKey of [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate?
The InChIKey is PFOIRNBJNHGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6S4/c41-21-47-39-40(48-22-42)44-37-25-20-30(45-26-12-1-5-16-31(26)49-32-17-6-2-13-27(32)45)38(24-11-9-10-23(35(24)25)36(37)43-39)46-28-14-3-7-18-33(28)50-34-19-8-4-15-29(34)46/h1-20H.
What are the key properties of [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate?
[3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate has a molecular weight of 712.91 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-di(phenothiazin-10-yl)-13-thiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl] thiocyanate is sourced from PubChem (CID 145413503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).