2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile

C26H11F3N4O3 — CID 154604298

IUPAC2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)c1c2oc3ccc(OC(F)(F)F)cc3c2c(C(C#N)[N+]#[C-])c2oc3ccc(C)cc3c12
InChIInChI=1S/C26H11F3N4O3/c1-12-4-6-18-14(8-12)20-22(16(10-30)32-2)25-21(23(24(20)34-18)17(11-31)33-3)15-9-13(36-26(27,28)29)5-7-19(15)35-25/h4-9,16-17H,1H3
InChIKeyWCEJOHVMQPKOQA-UHFFFAOYSA-N
MW484.39 g/mol
LogP7.66
Rot. Bonds3

About 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile

2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile (PubChem CID 154604298) has the molecular formula C26H11F3N4O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile
PubChem CID154604298
Molecular FormulaC26H11F3N4O3
Molecular Weight484.39 g/mol
Exact Mass484.08
IUPAC Name2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)c1c2oc3ccc(OC(F)(F)F)cc3c2c(C(C#N)[N+]#[C-])c2oc3ccc(C)cc3c12
InChIInChI=1S/C26H11F3N4O3/c1-12-4-6-18-14(8-12)20-22(16(10-30)32-2)25-21(23(24(20)34-18)17(11-31)33-3)15-9-13(36-26(27,28)29)5-7-19(15)35-25/h4-9,16-17H,1H3
InChIKeyWCEJOHVMQPKOQA-UHFFFAOYSA-N
XLogP7.66
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile?
The IUPAC name of 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile (CID 154604298) is 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)c1c2oc3ccc(OC(F)(F)F)cc3c2c(C(C#N)[N+]#[C-])c2oc3ccc(C)cc3c12.
What is the InChIKey of 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile?
The InChIKey is WCEJOHVMQPKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F3N4O3/c1-12-4-6-18-14(8-12)20-22(16(10-30)32-2)25-21(23(24(20)34-18)17(11-31)33-3)15-9-13(36-26(27,28)29)5-7-19(15)35-25/h4-9,16-17H,1H3.
What are the key properties of 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile?
2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile has a molecular weight of 484.39 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[cyano(isocyano)methyl]-6-methyl-16-(trifluoromethoxy)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]-2-isocyanoacetonitrile is sourced from PubChem (CID 154604298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).