2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile

C31H16N6 — CID 155416180

IUPAC2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc2ccc3c(N(c4cccnc4)c4cccnc4)ccc4ccc1c2c43
InChIInChI=1S/C31H16N6/c32-15-22(16-33)28(17-34)25-9-5-20-7-11-27-29(12-8-21-6-10-26(25)30(20)31(21)27)37(23-3-1-13-35-18-23)24-4-2-14-36-19-24/h1-14,18-19H
InChIKeyWJCBWVDNUZPRKS-UHFFFAOYSA-N
MW472.51 g/mol
LogP7.17
Rot. Bonds4

About 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile

2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 155416180) has the molecular formula C31H16N6 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile
PubChem CID155416180
Molecular FormulaC31H16N6
Molecular Weight472.51 g/mol
Exact Mass472.14
IUPAC Name2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc2ccc3c(N(c4cccnc4)c4cccnc4)ccc4ccc1c2c43
InChIInChI=1S/C31H16N6/c32-15-22(16-33)28(17-34)25-9-5-20-7-11-27-29(12-8-21-6-10-26(25)30(20)31(21)27)37(23-3-1-13-35-18-23)24-4-2-14-36-19-24/h1-14,18-19H
InChIKeyWJCBWVDNUZPRKS-UHFFFAOYSA-N
XLogP7.17
TPSA100.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile (CID 155416180) is 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc2ccc3c(N(c4cccnc4)c4cccnc4)ccc4ccc1c2c43.
What is the InChIKey of 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is WJCBWVDNUZPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N6/c32-15-22(16-33)28(17-34)25-9-5-20-7-11-27-29(12-8-21-6-10-26(25)30(20)31(21)27)37(23-3-1-13-35-18-23)24-4-2-14-36-19-24/h1-14,18-19H.
What are the key properties of 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile?
2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 472.51 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dipyridin-3-ylamino)pyren-1-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 155416180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).