(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile

C22F6N6S2 — CID 160968020

IUPAC(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1nc2c(F)c3c(F)c4c(F)c(F)c5n/c(=C(\C#N)[N+]#[C-])sc5c4c(F)c3c(F)c2s1
InChIInChI=1S/C22F6N6S2/c1-30-5(4-29)21-33-17-15(28)12(25)8-9(18(17)35-21)11(24)7-6(10(8)23)13(26)16-19(14(7)27)36-22(34-16)20(31-2)32-3/b21-5-
InChIKeyRTUKNQRWRSBSTO-SQFVCTCFSA-N
MW526.41 g/mol
LogP5.50
Rot. Bonds

About (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 160968020) has the molecular formula C22F6N6S2 and a molecular weight of 526.41 g/mol. Its IUPAC name is (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile
PubChem CID160968020
Molecular FormulaC22F6N6S2
Molecular Weight526.41 g/mol
Exact Mass525.95
IUPAC Name(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1nc2c(F)c3c(F)c4c(F)c(F)c5n/c(=C(\C#N)[N+]#[C-])sc5c4c(F)c3c(F)c2s1
InChIInChI=1S/C22F6N6S2/c1-30-5(4-29)21-33-17-15(28)12(25)8-9(18(17)35-21)11(24)7-6(10(8)23)13(26)16-19(14(7)27)36-22(34-16)20(31-2)32-3/b21-5-
InChIKeyRTUKNQRWRSBSTO-SQFVCTCFSA-N
XLogP5.50
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile (CID 160968020) is (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C([N+]#[C-])=c1nc2c(F)c3c(F)c4c(F)c(F)c5n/c(=C(\C#N)[N+]#[C-])sc5c4c(F)c3c(F)c2s1.
What is the InChIKey of (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RTUKNQRWRSBSTO-SQFVCTCFSA-N. The full InChI is InChI=1S/C22F6N6S2/c1-30-5(4-29)21-33-17-15(28)12(25)8-9(18(17)35-21)11(24)7-6(10(8)23)13(26)16-19(14(7)27)36-22(34-16)20(31-2)32-3/b21-5-.
What are the key properties of (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 526.41 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[17-(diisocyanomethylidene)-2,9,10,12,14,20-hexafluoro-5,18-dithia-7,16-diazapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 160968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).