2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile

C28H18N6S4 — CID 132594893

IUPAC2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
SMILESCCCn1c2cc(C=C(C#N)C#N)sc2c2sc3c(sc4c5sc(C=C(C#N)C#N)cc5n(CCC)c43)c21
InChIInChI=1S/C28H18N6S4/c1-3-5-33-19-9-17(7-15(11-29)12-30)35-23(19)25-21(33)27-28(37-25)22-26(38-27)24-20(34(22)6-4-2)10-18(36-24)8-16(13-31)14-32/h7-10H,3-6H2,1-2H3
InChIKeyBJPLKEQBDSZVJA-UHFFFAOYSA-N
MW566.76 g/mol
LogP8.98
Rot. Bonds6

About 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile

2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile (PubChem CID 132594893) has the molecular formula C28H18N6S4 and a molecular weight of 566.76 g/mol. Its IUPAC name is 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
PubChem CID132594893
Molecular FormulaC28H18N6S4
Molecular Weight566.76 g/mol
Exact Mass566.05
IUPAC Name2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
SMILESCCCn1c2cc(C=C(C#N)C#N)sc2c2sc3c(sc4c5sc(C=C(C#N)C#N)cc5n(CCC)c43)c21
InChIInChI=1S/C28H18N6S4/c1-3-5-33-19-9-17(7-15(11-29)12-30)35-23(19)25-21(33)27-28(37-25)22-26(38-27)24-20(34(22)6-4-2)10-18(36-24)8-16(13-31)14-32/h7-10H,3-6H2,1-2H3
InChIKeyBJPLKEQBDSZVJA-UHFFFAOYSA-N
XLogP8.98
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile
CID 123942851
5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
CID 122502641
2-[[5-[(E)-2-[14,23-bis[(E)-2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 51051148
2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 164563387
2-[(5-butyl-4-nitrothiophen-2-yl)methylidene]propanedinitrile
CID 4061689
(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
CID 140913430
2-[(5-bromothieno[3,2-b]thiophen-2-yl)methylidene]propanedinitrile
CID 88875944
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
CID 164834203
(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
CID 102429955
(Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile
CID 144686604

Frequently Asked Questions

What is the IUPAC name of 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile (CID 132594893) is 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile is CCCn1c2cc(C=C(C#N)C#N)sc2c2sc3c(sc4c5sc(C=C(C#N)C#N)cc5n(CCC)c43)c21.
What is the InChIKey of 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile?
The InChIKey is BJPLKEQBDSZVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6S4/c1-3-5-33-19-9-17(7-15(11-29)12-30)35-23(19)25-21(33)27-28(37-25)22-26(38-27)24-20(34(22)6-4-2)10-18(36-24)8-16(13-31)14-32/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile?
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile has a molecular weight of 566.76 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile is sourced from PubChem (CID 132594893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).