2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile

C40H30N4O2S6 — CID 164758955

About 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile

2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile (PubChem CID 164758955) has the molecular formula C40H30N4O2S6 and a molecular weight of 791.11 g/mol. Its IUPAC name is 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 164758955
• Molecular Formula: C40H30N4O2S6
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.07
• IUPAC Name: 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(C=C(C#N)C#N)cc2OCCC)=C6)s1
• InChI: InChI=1S/C40H30N4O2S6/c1-4-11-45-27-15-24(13-22(19-41)20-42)47-33(27)26-17-29-32(40(26)9-7-6-8-10-40)36-38(49-29)39-37(52-36)35-31(51-39)18-30(50-35)34-28(46-12-5-2)16-25(48-34)14-23(21-43)44-3/h13-18H,4-12H2,1-2H3/b23-14-
• InChIKey: DXKMQNXHVMGIPL-UCQKPKSFSA-N
• XLogP: 13.73
• TPSA: 94.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.11
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile (CID 164758955) is 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(C=C(C#N)C#N)cc2OCCC)=C6)s1.

What is the InChIKey of 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is DXKMQNXHVMGIPL-UCQKPKSFSA-N. The full InChI is InChI=1S/C40H30N4O2S6/c1-4-11-45-27-15-24(13-22(19-41)20-42)47-33(27)26-17-29-32(40(26)9-7-6-8-10-40)36-38(49-29)39-37(52-36)35-31(51-39)18-30(50-35)34-28(46-12-5-2)16-25(48-34)14-23(21-43)44-3/h13-18H,4-12H2,1-2H3/b23-14-.

What are the key properties of 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 791.11 g/mol, XLogP of 13.73, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 164758955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).