(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile

C31H19F4N5S4 — CID 88557071

IUPAC(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\c1ccc(-c2sc3c4sc(-c5ccc(/C(=C(\C#N)[N+]#[C-])C(C)(F)F)s5)c(C)c4n(C)c3c2C)s1)C(C)(F)F
InChIInChI=1S/C31H19F4N5S4/c1-14-24-28(43-26(14)20-10-8-18(41-20)22(30(3,32)33)16(12-36)38-5)29-25(40(24)7)15(2)27(44-29)21-11-9-19(42-21)23(31(4,34)35)17(13-37)39-6/h8-11H,1-4,7H3/b22-16-,23-17+
InChIKeyQEKZGUPPWXQTTO-SWRBISBUSA-N
MW665.79 g/mol
LogP11.15
Rot. Bonds6

About (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile

(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile (PubChem CID 88557071) has the molecular formula C31H19F4N5S4 and a molecular weight of 665.79 g/mol. Its IUPAC name is (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
PubChem CID88557071
Molecular FormulaC31H19F4N5S4
Molecular Weight665.79 g/mol
Exact Mass665.05
IUPAC Name(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\c1ccc(-c2sc3c4sc(-c5ccc(/C(=C(\C#N)[N+]#[C-])C(C)(F)F)s5)c(C)c4n(C)c3c2C)s1)C(C)(F)F
InChIInChI=1S/C31H19F4N5S4/c1-14-24-28(43-26(14)20-10-8-18(41-20)22(30(3,32)33)16(12-36)38-5)29-25(40(24)7)15(2)27(44-29)21-11-9-19(42-21)23(31(4,34)35)17(13-37)39-6/h8-11H,1-4,7H3/b22-16-,23-17+
InChIKeyQEKZGUPPWXQTTO-SWRBISBUSA-N
XLogP11.15
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile?
The IUPAC name of (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile (CID 88557071) is (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile?
The canonical SMILES for (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile is [C-]#[N+]/C(C#N)=C(\c1ccc(-c2sc3c4sc(-c5ccc(/C(=C(\C#N)[N+]#[C-])C(C)(F)F)s5)c(C)c4n(C)c3c2C)s1)C(C)(F)F.
What is the InChIKey of (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile?
The InChIKey is QEKZGUPPWXQTTO-SWRBISBUSA-N. The full InChI is InChI=1S/C31H19F4N5S4/c1-14-24-28(43-26(14)20-10-8-18(41-20)22(30(3,32)33)16(12-36)38-5)29-25(40(24)7)15(2)27(44-29)21-11-9-19(42-21)23(31(4,34)35)17(13-37)39-6/h8-11H,1-4,7H3/b22-16-,23-17+.
What are the key properties of (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile?
(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile has a molecular weight of 665.79 g/mol, XLogP of 11.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile is sourced from PubChem (CID 88557071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).