(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

C52H26F6N6 — CID 159118453

About (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

(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 (PubChem CID 159118453) has the molecular formula C52H26F6N6 and a molecular weight of 848.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159118453
• Molecular Formula: C52H26F6N6
• Molecular Weight: 848.81 g/mol
• Exact Mass: 848.21
• IUPAC Name: (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
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-]
• InChI: InChI=1S/C52H26F6N6/c1-27-8-12-29(13-9-27)38-23-41-42(24-39(38)30-14-10-28(2)11-15-30)48-50(46(41)44(26-60)62-4)63-47-36-18-16-32(21-40(36)45(49(47)64-48)43(25-59)61-3)35-19-17-34(52(56,57)58)22-37(35)31-6-5-7-33(20-31)51(53,54)55/h5-24H,1-2H3/b45-43-,46-44+
• InChIKey: SVZBKGRAJIBZBR-OYVULNDXSA-N
• XLogP: 14.16
• TPSA: 82.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.81
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].

What is the InChIKey of (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?

The InChIKey is SVZBKGRAJIBZBR-OYVULNDXSA-N. The full InChI is InChI=1S/C52H26F6N6/c1-27-8-12-29(13-9-27)38-23-41-42(24-39(38)30-14-10-28(2)11-15-30)48-50(46(41)44(26-60)62-4)63-47-36-18-16-32(21-40(36)45(49(47)64-48)43(25-59)61-3)35-19-17-34(52(56,57)58)22-37(35)31-6-5-7-33(20-31)51(53,54)55/h5-24H,1-2H3/b45-43-,46-44+.

What are the key properties of (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?

(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 has a molecular weight of 848.81 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159118453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).