2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile

C36H28N10 — CID 135067116

IUPAC2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile
SMILESCCCCNc1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(NCCCC)cc2)cc1
InChIInChI=1S/C36H28N10/c1-3-5-15-45-31-11-7-25(8-12-31)33(27(17-37)18-38)35(29(21-41)22-42)36(30(23-43)24-44)34(28(19-39)20-40)26-9-13-32(14-10-26)46-16-6-4-2/h7-14,45-46H,3-6,15-16H2,1-2H3
InChIKeyRAWONXVNEBXAKV-UHFFFAOYSA-N
MW600.69 g/mol
LogP7.10
Rot. Bonds13

About 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile

2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile (PubChem CID 135067116) has the molecular formula C36H28N10 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile.

Molecular Properties

Compound Name2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile
PubChem CID135067116
Molecular FormulaC36H28N10
Molecular Weight600.69 g/mol
Exact Mass600.25
IUPAC Name2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile
SMILESCCCCNc1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(NCCCC)cc2)cc1
InChIInChI=1S/C36H28N10/c1-3-5-15-45-31-11-7-25(8-12-31)33(27(17-37)18-38)35(29(21-41)22-42)36(30(23-43)24-44)34(28(19-39)20-40)26-9-13-32(14-10-26)46-16-6-4-2/h7-14,45-46H,3-6,15-16H2,1-2H3
InChIKeyRAWONXVNEBXAKV-UHFFFAOYSA-N
XLogP7.10
TPSA214.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(decylamino)benzonitrile
CID 23349332
4-(pentylamino)benzoate
CID 53422656
propan-2-yl 4-(butylamino)benzoate
CID 43228867
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
N-cyclopropyl-4-(pentylamino)benzamide
CID 43687480
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
4-butoxy-N-butylaniline
CID 15112153
bis[4-(butylamino)phenyl]phosphinic acid
CID 139517434
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
N-ethyl-4-(hexylamino)benzamide
CID 43728484
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
N-[4-(butylamino)phenyl]-4-methoxybenzamide
CID 112980225

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile?
The IUPAC name of 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile (CID 135067116) is 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile.
What is the SMILES notation for 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile?
The canonical SMILES for 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile is CCCCNc1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(NCCCC)cc2)cc1.
What is the InChIKey of 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile?
The InChIKey is RAWONXVNEBXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N10/c1-3-5-15-45-31-11-7-25(8-12-31)33(27(17-37)18-38)35(29(21-41)22-42)36(30(23-43)24-44)34(28(19-39)20-40)26-9-13-32(14-10-26)46-16-6-4-2/h7-14,45-46H,3-6,15-16H2,1-2H3.
What are the key properties of 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile?
2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile has a molecular weight of 600.69 g/mol, XLogP of 7.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(butylamino)phenyl]-3,4-bis(dicyanomethylidene)hexa-1,5-diene-1,1,6,6-tetracarbonitrile is sourced from PubChem (CID 135067116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).