2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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

C72H39N9 — CID 59111758

IUPAC2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N(c3ccccc3)c3ccccc3)ccc2-c2c3c(c4c(c21)-c1ccc(N(c2ccccc2)c2ccccc2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C72H39N9/c1-76-62(45-75)64-60-41-54(80(49-26-14-6-15-27-49)50-28-16-7-17-29-50)35-38-57(60)67-70(64)65-56-37-34-53(79(47-22-10-4-11-23-47)48-24-12-5-13-25-48)40-59(56)63(46(43-73)44-74)69(65)66-58-39-36-55(42-61(58)68(71(66)67)72(77-2)78-3)81(51-30-18-8-19-31-51)52-32-20-9-21-33-52/h4-42H/b64-62+
InChIKeyXSGNBGSWGJHANI-XQZLZKBSSA-N
MW1030.17 g/mol
LogP18.64
Rot. Bonds9

About 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N-phenylanilino)-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 59111758) has the molecular formula C72H39N9 and a molecular weight of 1030.17 g/mol. Its IUPAC name is 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N-phenylanilino)-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 CID59111758
Molecular FormulaC72H39N9
Molecular Weight1030.17 g/mol
Exact Mass1029.33
IUPAC Name2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N(c3ccccc3)c3ccccc3)ccc2-c2c3c(c4c(c21)-c1ccc(N(c2ccccc2)c2ccccc2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C72H39N9/c1-76-62(45-75)64-60-41-54(80(49-26-14-6-15-27-49)50-28-16-7-17-29-50)35-38-57(60)67-70(64)65-56-37-34-53(79(47-22-10-4-11-23-47)48-24-12-5-13-25-48)40-59(56)63(46(43-73)44-74)69(65)66-58-39-36-55(42-61(58)68(71(66)67)72(77-2)78-3)81(51-30-18-8-19-31-51)52-32-20-9-21-33-52/h4-42H/b64-62+
InChIKeyXSGNBGSWGJHANI-XQZLZKBSSA-N
XLogP18.64
TPSA94.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.17
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(N-phenylanilino)-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-[(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
(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-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile
CID 154936597
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727

Frequently Asked Questions

What is the IUPAC name of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N-phenylanilino)-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 59111758) is 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N-phenylanilino)-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(N-phenylanilino)-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(N(c3ccccc3)c3ccccc3)ccc2-c2c3c(c4c(c21)-c1ccc(N(c2ccccc2)c2ccccc2)cc1/C4=C(/C#N)[N+]#[C-])-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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 XSGNBGSWGJHANI-XQZLZKBSSA-N. The full InChI is InChI=1S/C72H39N9/c1-76-62(45-75)64-60-41-54(80(49-26-14-6-15-27-49)50-28-16-7-17-29-50)35-38-57(60)67-70(64)65-56-37-34-53(79(47-22-10-4-11-23-47)48-24-12-5-13-25-48)40-59(56)63(46(43-73)44-74)69(65)66-58-39-36-55(42-61(58)68(71(66)67)72(77-2)78-3)81(51-30-18-8-19-31-51)52-32-20-9-21-33-52/h4-42H/b64-62+.
What are the key properties of 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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(N-phenylanilino)-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 1030.17 g/mol, XLogP of 18.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-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 59111758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).