(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile

C31H17F2N5S2 — CID 123358191

IUPAC(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)[N+]#[C-])cc4F)cc2n3CCC)c(F)c1
InChIInChI=1S/C31H17F2N5S2/c1-4-9-38-26-14-28(22-7-5-18(12-24(22)32)10-20(16-34)36-2)39-30(26)31-27(38)15-29(40-31)23-8-6-19(13-25(23)33)11-21(17-35)37-3/h5-8,10-15H,4,9H2,1H3/b20-10-,21-11+
InChIKeyQWLHQJMQXZVBQS-NGHQTVFFSA-N
MW561.64 g/mol
LogP9.51
Rot. Bonds6

About (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile (PubChem CID 123358191) has the molecular formula C31H17F2N5S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile
PubChem CID123358191
Molecular FormulaC31H17F2N5S2
Molecular Weight561.64 g/mol
Exact Mass561.09
IUPAC Name(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)[N+]#[C-])cc4F)cc2n3CCC)c(F)c1
InChIInChI=1S/C31H17F2N5S2/c1-4-9-38-26-14-28(22-7-5-18(12-24(22)32)10-20(16-34)36-2)39-30(26)31-27(38)15-29(40-31)23-8-6-19(13-25(23)33)11-21(17-35)37-3/h5-8,10-15H,4,9H2,1H3/b20-10-,21-11+
InChIKeyQWLHQJMQXZVBQS-NGHQTVFFSA-N
XLogP9.51
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile (CID 123358191) is (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)[N+]#[C-])cc4F)cc2n3CCC)c(F)c1.
What is the InChIKey of (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile?
The InChIKey is QWLHQJMQXZVBQS-NGHQTVFFSA-N. The full InChI is InChI=1S/C31H17F2N5S2/c1-4-9-38-26-14-28(22-7-5-18(12-24(22)32)10-20(16-34)36-2)39-30(26)31-27(38)15-29(40-31)23-8-6-19(13-25(23)33)11-21(17-35)37-3/h5-8,10-15H,4,9H2,1H3/b20-10-,21-11+.
What are the key properties of (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile has a molecular weight of 561.64 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123358191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).