2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C43H26N4O3S3 — CID 167050785

IUPAC2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=C/C=C1/C(=C(C#N)C#N)/C(=C/c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)sc2-4)C(=O)/C1=C/C
InChIInChI=1S/C43H26N4O3S3/c1-3-10-28-27(4-2)37(48)31(35(28)23(19-44)20-45)16-26-18-34-41(52-26)39-42(53-34)40-33(43(50-39)13-8-5-9-14-43)17-25(51-40)15-32-36(24(21-46)22-47)29-11-6-7-12-30(29)38(32)49/h3-4,6-7,10-12,15-18H,1,5,8-9,13-14H2,2H3/b27-4+,28-10+,31-16-,32-15-
InChIKeyQHBZQIXNNFHEMW-JKHDMQOMSA-N
MW742.91 g/mol
LogP10.69
Rot. Bonds3

About 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 167050785) has the molecular formula C43H26N4O3S3 and a molecular weight of 742.91 g/mol. Its IUPAC name is 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID167050785
Molecular FormulaC43H26N4O3S3
Molecular Weight742.91 g/mol
Exact Mass742.12
IUPAC Name2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=C/C=C1/C(=C(C#N)C#N)/C(=C/c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)sc2-4)C(=O)/C1=C/C
InChIInChI=1S/C43H26N4O3S3/c1-3-10-28-27(4-2)37(48)31(35(28)23(19-44)20-45)16-26-18-34-41(52-26)39-42(53-34)40-33(43(50-39)13-8-5-9-14-43)17-25(51-40)15-32-36(24(21-46)22-47)29-11-6-7-12-30(29)38(32)49/h3-4,6-7,10-12,15-18H,1,5,8-9,13-14H2,2H3/b27-4+,28-10+,31-16-,32-15-
InChIKeyQHBZQIXNNFHEMW-JKHDMQOMSA-N
XLogP10.69
TPSA138.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 167050785) is 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is C=C/C=C1/C(=C(C#N)C#N)/C(=C/c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)sc2-4)C(=O)/C1=C/C.
What is the InChIKey of 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is QHBZQIXNNFHEMW-JKHDMQOMSA-N. The full InChI is InChI=1S/C43H26N4O3S3/c1-3-10-28-27(4-2)37(48)31(35(28)23(19-44)20-45)16-26-18-34-41(52-26)39-42(53-34)40-33(43(50-39)13-8-5-9-14-43)17-25(51-40)15-32-36(24(21-46)22-47)29-11-6-7-12-30(29)38(32)49/h3-4,6-7,10-12,15-18H,1,5,8-9,13-14H2,2H3/b27-4+,28-10+,31-16-,32-15-.
What are the key properties of 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 742.91 g/mol, XLogP of 10.69, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 167050785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).