2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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

C34H10F4N8 — CID 87287252

IUPAC2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C34H10F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10H
InChIKeyAKMDPBNWYLZXAU-UHFFFAOYSA-N
MW606.50 g/mol
LogP6.82
Rot. Bonds2

About 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 87287252) has the molecular formula C34H10F4N8 and a molecular weight of 606.50 g/mol. Its IUPAC name is 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 CID87287252
Molecular FormulaC34H10F4N8
Molecular Weight606.50 g/mol
Exact Mass606.10
IUPAC Name2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C34H10F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10H
InChIKeyAKMDPBNWYLZXAU-UHFFFAOYSA-N
XLogP6.82
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 87287252) is 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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 AKMDPBNWYLZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10H.
What are the key properties of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 606.50 g/mol, XLogP of 6.82, 2 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(2,6-difluoro-4-pyridinyl)-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 87287252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).