3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile

C34H28N6 — CID 141320943

IUPAC3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(C(C)C(C#N)C(C)C#N)c(C#N)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C34H28N6/c1-4-5-6-9-24-12-13-28(33(20-39)31(24)18-37)26-10-7-8-11-27(26)29-15-14-25(32(19-38)34(29)21-40)23(3)30(17-36)22(2)16-35/h7-8,10-15,22-23,30H,4-6,9H2,1-3H3
InChIKeyUEOCFPHGVHUDPD-UHFFFAOYSA-N
MW520.64 g/mol
LogP7.64
Rot. Bonds9

About 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile

3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile (PubChem CID 141320943) has the molecular formula C34H28N6 and a molecular weight of 520.64 g/mol. Its IUPAC name is 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile
PubChem CID141320943
Molecular FormulaC34H28N6
Molecular Weight520.64 g/mol
Exact Mass520.24
IUPAC Name3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(-c2ccccc2-c2ccc(C(C)C(C#N)C(C)C#N)c(C#N)c2C#N)c(C#N)c1C#N
InChIInChI=1S/C34H28N6/c1-4-5-6-9-24-12-13-28(33(20-39)31(24)18-37)26-10-7-8-11-27(26)29-15-14-25(32(19-38)34(29)21-40)23(3)30(17-36)22(2)16-35/h7-8,10-15,22-23,30H,4-6,9H2,1-3H3
InChIKeyUEOCFPHGVHUDPD-UHFFFAOYSA-N
XLogP7.64
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
CID 14365779
3-iodo-6-pentylbenzene-1,2-dicarbonitrile
CID 141320938
4-(2-pentylphenyl)benzonitrile
CID 69050973
2-(2-heptyl-4-propan-2-ylphenyl)phenol
CID 152650240
3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile
CID 54067324
1,2-dihexylbenzene;hydrate
CID 172833093
3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile
CID 14708503
5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
CID 57151208
3-butan-2-yl-2-(2-octylphenyl)phenol
CID 67179934
2-(2-pentylphenyl)phenol
CID 66866892
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile (CID 141320943) is 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile is CCCCCc1ccc(-c2ccccc2-c2ccc(C(C)C(C#N)C(C)C#N)c(C#N)c2C#N)c(C#N)c1C#N.
What is the InChIKey of 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile?
The InChIKey is UEOCFPHGVHUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6/c1-4-5-6-9-24-12-13-28(33(20-39)31(24)18-37)26-10-7-8-11-27(26)29-15-14-25(32(19-38)34(29)21-40)23(3)30(17-36)22(2)16-35/h7-8,10-15,22-23,30H,4-6,9H2,1-3H3.
What are the key properties of 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile?
3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile has a molecular weight of 520.64 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-dicyano-4-(3,4-dicyanopentan-2-yl)phenyl]phenyl]-6-pentylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 141320943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).