2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile

C38H14F6N6O2 — CID 90382214

IUPAC2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C38H14F6N6O2/c39-37(40,41)51-25-7-1-19(2-8-25)21-5-11-27-29(13-21)31(23(15-45)16-46)35-33(27)49-36-32(24(17-47)18-48)30-14-22(6-12-28(30)34(36)50-35)20-3-9-26(10-4-20)52-38(42,43)44/h1-14H
InChIKeyABGIIJUVSVMXHZ-UHFFFAOYSA-N
MW700.56 g/mol
LogP9.27
Rot. Bonds4

About 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile

2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile (PubChem CID 90382214) has the molecular formula C38H14F6N6O2 and a molecular weight of 700.56 g/mol. Its IUPAC name is 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile.

Molecular Properties

Compound Name2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile
PubChem CID90382214
Molecular FormulaC38H14F6N6O2
Molecular Weight700.56 g/mol
Exact Mass700.11
IUPAC Name2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C38H14F6N6O2/c39-37(40,41)51-25-7-1-19(2-8-25)21-5-11-27-29(13-21)31(23(15-45)16-46)35-33(27)49-36-32(24(17-47)18-48)30-14-22(6-12-28(30)34(36)50-35)20-3-9-26(10-4-20)52-38(42,43)44/h1-14H
InChIKeyABGIIJUVSVMXHZ-UHFFFAOYSA-N
XLogP9.27
TPSA139.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.56
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile?
The IUPAC name of 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile (CID 90382214) is 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile.
What is the SMILES notation for 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile?
The canonical SMILES for 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile is N#CC(C#N)=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile?
The InChIKey is ABGIIJUVSVMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F6N6O2/c39-37(40,41)51-25-7-1-19(2-8-25)21-5-11-27-29(13-21)31(23(15-45)16-46)35-33(27)49-36-32(24(17-47)18-48)30-14-22(6-12-28(30)34(36)50-35)20-3-9-26(10-4-20)52-38(42,43)44/h1-14H.
What are the key properties of 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile?
2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile has a molecular weight of 700.56 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(dicyanomethylidene)-7,17-bis[4-(trifluoromethoxy)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]propanedinitrile is sourced from PubChem (CID 90382214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).