(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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

C52H20F12N6 — CID 58012984

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C52H20F12N6/c1-67-41(23-65)43-37-19-33(25-3-11-29(12-4-25)49(53,54)55)35(27-7-15-31(16-8-27)51(59,60)61)21-39(37)45-47(43)69-46-40-22-36(28-9-17-32(18-10-28)52(62,63)64)34(26-5-13-30(14-6-26)50(56,57)58)20-38(40)44(48(46)70-45)42(24-66)68-2/h3-22H/b43-41-,44-42+
InChIKeyMPWQKNGPIFDLHD-XAFSAMPKSA-N
MW956.75 g/mol
LogP15.59
Rot. Bonds4

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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 (PubChem CID 58012984) has the molecular formula C52H20F12N6 and a molecular weight of 956.75 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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.

Molecular Properties

Compound Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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
PubChem CID58012984
Molecular FormulaC52H20F12N6
Molecular Weight956.75 g/mol
Exact Mass956.16
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C52H20F12N6/c1-67-41(23-65)43-37-19-33(25-3-11-29(12-4-25)49(53,54)55)35(27-7-15-31(16-8-27)51(59,60)61)21-39(37)45-47(43)69-46-40-22-36(28-9-17-32(18-10-28)52(62,63)64)34(26-5-13-30(14-6-26)50(56,57)58)20-38(40)44(48(46)70-45)42(24-66)68-2/h3-22H/b43-41-,44-42+
InChIKeyMPWQKNGPIFDLHD-XAFSAMPKSA-N
XLogP15.59
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.75
LogP ≤ 515.59
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'}

Analyze (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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?
The IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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 58012984) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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.
What is the SMILES notation for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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?
The canonical SMILES for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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 is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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?
The InChIKey is MPWQKNGPIFDLHD-XAFSAMPKSA-N. The full InChI is InChI=1S/C52H20F12N6/c1-67-41(23-65)43-37-19-33(25-3-11-29(12-4-25)49(53,54)55)35(27-7-15-31(16-8-27)51(59,60)61)21-39(37)45-47(43)69-46-40-22-36(28-9-17-32(18-10-28)52(62,63)64)34(26-5-13-30(14-6-26)50(56,57)58)20-38(40)44(48(46)70-45)42(24-66)68-2/h3-22H/b43-41-,44-42+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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?
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6,7,16,17-tetrakis[4-(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 has a molecular weight of 956.75 g/mol, XLogP of 15.59, 4 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]-6,7,16,17-tetrakis[4-(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 is sourced from PubChem (CID 58012984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).