2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile

C34H26N4OS3 — CID 164758891

IUPAC2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1
InChIInChI=1S/C34H26N4OS3/c1-38-26(19-37)21-8-6-10-23(14-21)28-16-29-32(41-28)30-33(42-29)31-25(34(39-30)11-3-2-4-12-34)15-27(40-31)22-9-5-7-20(13-22)24(17-35)18-36/h13-16H,2-12H2/b26-21+
InChIKeyCINWZMNMIUCADJ-YYADALCUSA-N
MW602.81 g/mol
LogP10.42
Rot. Bonds2

About 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164758891) has the molecular formula C34H26N4OS3 and a molecular weight of 602.81 g/mol. Its IUPAC name is 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164758891
Molecular FormulaC34H26N4OS3
Molecular Weight602.81 g/mol
Exact Mass602.13
IUPAC Name2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1
InChIInChI=1S/C34H26N4OS3/c1-38-26(19-37)21-8-6-10-23(14-21)28-16-29-32(41-28)30-33(42-29)31-25(34(39-30)11-3-2-4-12-34)15-27(40-31)22-9-5-7-20(13-22)24(17-35)18-36/h13-16H,2-12H2/b26-21+
InChIKeyCINWZMNMIUCADJ-YYADALCUSA-N
XLogP10.42
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 510.42
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 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile (CID 164758891) is 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1/C=C(c2cc3sc4c(c3s2)OC2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1.
What is the InChIKey of 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is CINWZMNMIUCADJ-YYADALCUSA-N. The full InChI is InChI=1S/C34H26N4OS3/c1-38-26(19-37)21-8-6-10-23(14-21)28-16-29-32(41-28)30-33(42-29)31-25(34(39-30)11-3-2-4-12-34)15-27(40-31)22-9-5-7-20(13-22)24(17-35)18-36/h13-16H,2-12H2/b26-21+.
What are the key properties of 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 602.81 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]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]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164758891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).