(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile

C47H19F4N9S6 — CID 88557058

IUPAC(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2c(sc(-c3ccc(-c4sc5c6sc(-c7ccc(-c8sc9c(c8C)/C(=C(/C#N)[N+]#[C-])C(F)(F)/C9=C(\C#N)[N+]#[C-])s7)c(C)c6n(C)c5c4C)s3)c2C)/C(=C(\C#N)[N+]#[C-])C1(F)F
InChIInChI=1S/C47H19F4N9S6/c1-18-30-32(22(14-52)56-5)46(48,49)34(24(16-54)58-7)42(30)63-38(18)26-10-12-28(61-26)40-20(3)36-44(65-40)45-37(60(36)9)21(4)41(66-45)29-13-11-27(62-29)39-19(2)31-33(23(15-53)57-6)47(50,51)35(43(31)64-39)25(17-55)59-8/h10-13H,1-4,9H3/b32-22-,33-23+,34-24-,35-25+
InChIKeyPRMWPZNHGLMPIB-LFQYFIPXSA-N
MW978.13 g/mol
LogP15.52
Rot. Bonds4

About (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 88557058) has the molecular formula C47H19F4N9S6 and a molecular weight of 978.13 g/mol. Its IUPAC name is (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID88557058
Molecular FormulaC47H19F4N9S6
Molecular Weight978.13 g/mol
Exact Mass977.00
IUPAC Name(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2c(sc(-c3ccc(-c4sc5c6sc(-c7ccc(-c8sc9c(c8C)/C(=C(/C#N)[N+]#[C-])C(F)(F)/C9=C(\C#N)[N+]#[C-])s7)c(C)c6n(C)c5c4C)s3)c2C)/C(=C(\C#N)[N+]#[C-])C1(F)F
InChIInChI=1S/C47H19F4N9S6/c1-18-30-32(22(14-52)56-5)46(48,49)34(24(16-54)58-7)42(30)63-38(18)26-10-12-28(61-26)40-20(3)36-44(65-40)45-37(60(36)9)21(4)41(66-45)29-13-11-27(62-29)39-19(2)31-33(23(15-53)57-6)47(50,51)35(43(31)64-39)25(17-55)59-8/h10-13H,1-4,9H3/b32-22-,33-23+,34-24-,35-25+
InChIKeyPRMWPZNHGLMPIB-LFQYFIPXSA-N
XLogP15.52
TPSA117.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.13
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (CID 88557058) is (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2c(sc(-c3ccc(-c4sc5c6sc(-c7ccc(-c8sc9c(c8C)/C(=C(/C#N)[N+]#[C-])C(F)(F)/C9=C(\C#N)[N+]#[C-])s7)c(C)c6n(C)c5c4C)s3)c2C)/C(=C(\C#N)[N+]#[C-])C1(F)F.
What is the InChIKey of (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is PRMWPZNHGLMPIB-LFQYFIPXSA-N. The full InChI is InChI=1S/C47H19F4N9S6/c1-18-30-32(22(14-52)56-5)46(48,49)34(24(16-54)58-7)42(30)63-38(18)26-10-12-28(61-26)40-20(3)36-44(65-40)45-37(60(36)9)21(4)41(66-45)29-13-11-27(62-29)39-19(2)31-33(23(15-53)57-6)47(50,51)35(43(31)64-39)25(17-55)59-8/h10-13H,1-4,9H3/b32-22-,33-23+,34-24-,35-25+.
What are the key properties of (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 978.13 g/mol, XLogP of 15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6E)-2-[5-[10-[5-[(4E,6Z)-4,6-bis[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-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]-6-[cyano(isocyano)methylidene]-5,5-difluoro-3-methylcyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 88557058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).