2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile

C48H52N6 — CID 102265799

IUPAC2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C(=C(C#N)C#N)c2cccc(-c3cccc(C(=C(C#N)C#N)c4ccc(N(CCCC)CCCC)cc4)c3)c2)cc1
InChIInChI=1S/C48H52N6/c1-5-9-27-53(28-10-6-2)45-23-19-37(20-24-45)47(43(33-49)34-50)41-17-13-15-39(31-41)40-16-14-18-42(32-40)48(44(35-51)36-52)38-21-25-46(26-22-38)54(29-11-7-3)30-12-8-4/h13-26,31-32H,5-12,27-30H2,1-4H3
InChIKeyIWTZNEOVHLDKHK-UHFFFAOYSA-N
MW712.99 g/mol
LogP11.86
Rot. Bonds19

About 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile

2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile (PubChem CID 102265799) has the molecular formula C48H52N6 and a molecular weight of 712.99 g/mol. Its IUPAC name is 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
PubChem CID102265799
Molecular FormulaC48H52N6
Molecular Weight712.99 g/mol
Exact Mass712.43
IUPAC Name2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C(=C(C#N)C#N)c2cccc(-c3cccc(C(=C(C#N)C#N)c4ccc(N(CCCC)CCCC)cc4)c3)c2)cc1
InChIInChI=1S/C48H52N6/c1-5-9-27-53(28-10-6-2)45-23-19-37(20-24-45)47(43(33-49)34-50)41-17-13-15-39(31-41)40-16-14-18-42(32-40)48(44(35-51)36-52)38-21-25-46(26-22-38)54(29-11-7-3)30-12-8-4/h13-26,31-32H,5-12,27-30H2,1-4H3
InChIKeyIWTZNEOVHLDKHK-UHFFFAOYSA-N
XLogP11.86
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.99
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile (CID 102265799) is 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C(=C(C#N)C#N)c2cccc(-c3cccc(C(=C(C#N)C#N)c4ccc(N(CCCC)CCCC)cc4)c3)c2)cc1.
What is the InChIKey of 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is IWTZNEOVHLDKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N6/c1-5-9-27-53(28-10-6-2)45-23-19-37(20-24-45)47(43(33-49)34-50)41-17-13-15-39(31-41)40-16-14-18-42(32-40)48(44(35-51)36-52)38-21-25-46(26-22-38)54(29-11-7-3)30-12-8-4/h13-26,31-32H,5-12,27-30H2,1-4H3.
What are the key properties of 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile?
2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 712.99 g/mol, XLogP of 11.86, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 102265799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).