(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile

C38H17F3N6 — CID 157329307

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3/h4-17H,1H3/b32-30+,33-31-
InChIKeyHKNYCNMISKVGKA-DPNLOZQFSA-N
MW614.59 g/mol
LogP9.50
Rot. Bonds2

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 157329307) has the molecular formula C38H17F3N6 and a molecular weight of 614.59 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
PubChem CID157329307
Molecular FormulaC38H17F3N6
Molecular Weight614.59 g/mol
Exact Mass614.15
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3/h4-17H,1H3/b32-30+,33-31-
InChIKeyHKNYCNMISKVGKA-DPNLOZQFSA-N
XLogP9.50
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58013021
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 159118453
(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
(2E)-2-[(25Z)-25-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]-2-isocyanoacetonitrile
CID 58518195
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012994
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3(15),4,6(11),7,9,13,16,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;[(26E)-26-isocyanoimino-23-(4-methylphenyl)-9-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 172971870
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137
9-(dicyanomethylidene)-6-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 143691854
(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
CID 159535701
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile (CID 157329307) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HKNYCNMISKVGKA-DPNLOZQFSA-N. The full InChI is InChI=1S/C38H17F3N6/c1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3/h4-17H,1H3/b32-30+,33-31-.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 614.59 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 157329307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).