2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile

C72H30N6S9 — CID 59111763

IUPAC2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc2-c2c3c(c4c(c21)-c1ccc(-c2ccc(-c5ccc(-c6cccs6)s5)s2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(-c2ccc(-c4ccc(-c5cccs5)s4)s2)cc1C3=C(C#N)C#N
InChIInChI=1S/C72H30N6S9/c1-76-47(36-75)64-45-32-38(49-17-20-58(83-49)61-26-23-55(86-61)52-8-5-29-80-52)11-14-42(45)67-70(64)65-41-13-10-37(48-16-19-57(82-48)60-25-22-54(85-60)51-7-4-28-79-51)31-44(41)63(40(34-73)35-74)69(65)66-43-15-12-39(33-46(43)68(71(66)67)72(77-2)78-3)50-18-21-59(84-50)62-27-24-56(87-62)53-9-6-30-81-53/h4-33H/b64-47+
InChIKeyAKGIWMVPFUALKB-YCWMALKSSA-N
MW1267.68 g/mol
LogP23.79
Rot. Bonds9

About 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile

2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile (PubChem CID 59111763) has the molecular formula C72H30N6S9 and a molecular weight of 1267.68 g/mol. Its IUPAC name is 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile
PubChem CID59111763
Molecular FormulaC72H30N6S9
Molecular Weight1267.68 g/mol
Exact Mass1266.00
IUPAC Name2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc2-c2c3c(c4c(c21)-c1ccc(-c2ccc(-c5ccc(-c6cccs6)s5)s2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(-c2ccc(-c4ccc(-c5cccs5)s4)s2)cc1C3=C(C#N)C#N
InChIInChI=1S/C72H30N6S9/c1-76-47(36-75)64-45-32-38(49-17-20-58(83-49)61-26-23-55(86-61)52-8-5-29-80-52)11-14-42(45)67-70(64)65-41-13-10-37(48-16-19-57(82-48)60-25-22-54(85-60)51-7-4-28-79-51)31-44(41)63(40(34-73)35-74)69(65)66-43-15-12-39(33-46(43)68(71(66)67)72(77-2)78-3)50-18-21-59(84-50)62-27-24-56(87-62)53-9-6-30-81-53/h4-33H/b64-47+
InChIKeyAKGIWMVPFUALKB-YCWMALKSSA-N
XLogP23.79
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.68
LogP ≤ 523.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile with MolForge

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Related Compounds

2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
CID 139213214
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
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9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 72539976
(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[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),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile
CID 158309627
2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile
CID 177415511
2-fluoro-4-(5-thiophen-2-ylthiophen-2-yl)benzonitrile
CID 155806543
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
2-thiophen-2-yl-5-[6-(5-thiophen-2-ylthiophen-2-yl)anthracen-2-yl]thiophene
CID 23596942
(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872812
2-[12-(dicyanomethylidene)-2,5,8,11-tetramethylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955320

Frequently Asked Questions

What is the IUPAC name of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile?
The IUPAC name of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile (CID 59111763) is 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile?
The canonical SMILES for 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc2-c2c3c(c4c(c21)-c1ccc(-c2ccc(-c5ccc(-c6cccs6)s5)s2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(-c2ccc(-c4ccc(-c5cccs5)s4)s2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile?
The InChIKey is AKGIWMVPFUALKB-YCWMALKSSA-N. The full InChI is InChI=1S/C72H30N6S9/c1-76-47(36-75)64-45-32-38(49-17-20-58(83-49)61-26-23-55(86-61)52-8-5-29-80-52)11-14-42(45)67-70(64)65-41-13-10-37(48-16-19-57(82-48)60-25-22-54(85-60)51-7-4-28-79-51)31-44(41)63(40(34-73)35-74)69(65)66-43-15-12-39(33-46(43)68(71(66)67)72(77-2)78-3)50-18-21-59(84-50)62-27-24-56(87-62)53-9-6-30-81-53/h4-33H/b64-47+.
What are the key properties of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile?
2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile has a molecular weight of 1267.68 g/mol, XLogP of 23.79, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[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-dodecaenylidene]propanedinitrile is sourced from PubChem (CID 59111763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).