2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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

C38H19FN6O2 — CID 87431299

IUPAC2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2nc4c(nc2-3)C(=C(C#N)C#N)c2cc(-c3ccc(OCF)cc3)ccc2-4)cc1
InChIInChI=1S/C38H19FN6O2/c1-46-27-8-2-21(3-9-27)23-6-12-29-31(14-23)33(25(16-40)17-41)37-35(29)44-38-34(26(18-42)19-43)32-15-24(7-13-30(32)36(38)45-37)22-4-10-28(11-5-22)47-20-39/h2-15H,20H2,1H3
InChIKeyQVRFFZSMMSHNSI-UHFFFAOYSA-N
MW610.61 g/mol
LogP7.78
Rot. Bonds5

About 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 87431299) has the molecular formula C38H19FN6O2 and a molecular weight of 610.61 g/mol. Its IUPAC name is 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 CID87431299
Molecular FormulaC38H19FN6O2
Molecular Weight610.61 g/mol
Exact Mass610.16
IUPAC Name2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2nc4c(nc2-3)C(=C(C#N)C#N)c2cc(-c3ccc(OCF)cc3)ccc2-4)cc1
InChIInChI=1S/C38H19FN6O2/c1-46-27-8-2-21(3-9-27)23-6-12-29-31(14-23)33(25(16-40)17-41)37-35(29)44-38-34(26(18-42)19-43)32-15-24(7-13-30(32)36(38)45-37)22-4-10-28(11-5-22)47-20-39/h2-15H,20H2,1H3
InChIKeyQVRFFZSMMSHNSI-UHFFFAOYSA-N
XLogP7.78
TPSA139.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 57.78
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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 87431299) is 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 COc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2nc4c(nc2-3)C(=C(C#N)C#N)c2cc(-c3ccc(OCF)cc3)ccc2-4)cc1.
What is the InChIKey of 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 QVRFFZSMMSHNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19FN6O2/c1-46-27-8-2-21(3-9-27)23-6-12-29-31(14-23)33(25(16-40)17-41)37-35(29)44-38-34(26(18-42)19-43)32-15-24(7-13-30(32)36(38)45-37)22-4-10-28(11-5-22)47-20-39/h2-15H,20H2,1H3.
What are the key properties of 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 610.61 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(dicyanomethylidene)-17-[4-(fluoromethoxy)phenyl]-7-(4-methoxyphenyl)-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 87431299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).