2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile

C42H48N4O2 — CID 132595690

IUPAC2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(-c2cc3c(o2)c(C=C(C#N)C#N)cc2cc(-c4ccc(N(CCCC)CCCC)cc4)oc23)cc1
InChIInChI=1S/C42H48N4O2/c1-5-9-21-45(22-10-6-2)36-17-13-32(14-18-36)39-27-35-26-34(25-31(29-43)30-44)41-38(42(35)47-39)28-40(48-41)33-15-19-37(20-16-33)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3
InChIKeyXVWCUUZPFJPEDZ-UHFFFAOYSA-N
MW640.87 g/mol
LogP11.76
Rot. Bonds17

About 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile

2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile (PubChem CID 132595690) has the molecular formula C42H48N4O2 and a molecular weight of 640.87 g/mol. Its IUPAC name is 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile
PubChem CID132595690
Molecular FormulaC42H48N4O2
Molecular Weight640.87 g/mol
Exact Mass640.38
IUPAC Name2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(-c2cc3c(o2)c(C=C(C#N)C#N)cc2cc(-c4ccc(N(CCCC)CCCC)cc4)oc23)cc1
InChIInChI=1S/C42H48N4O2/c1-5-9-21-45(22-10-6-2)36-17-13-32(14-18-36)39-27-35-26-34(25-31(29-43)30-44)41-38(42(35)47-39)28-40(48-41)33-15-19-37(20-16-33)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3
InChIKeyXVWCUUZPFJPEDZ-UHFFFAOYSA-N
XLogP11.76
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 511.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile (CID 132595690) is 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile is CCCCN(CCCC)c1ccc(-c2cc3c(o2)c(C=C(C#N)C#N)cc2cc(-c4ccc(N(CCCC)CCCC)cc4)oc23)cc1.
What is the InChIKey of 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile?
The InChIKey is XVWCUUZPFJPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O2/c1-5-9-21-45(22-10-6-2)36-17-13-32(14-18-36)39-27-35-26-34(25-31(29-43)30-44)41-38(42(35)47-39)28-40(48-41)33-15-19-37(20-16-33)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3.
What are the key properties of 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile?
2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile has a molecular weight of 640.87 g/mol, XLogP of 11.76, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile is sourced from PubChem (CID 132595690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).