2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C44H49N3 — CID 101390955

IUPAC2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=CC=c4ccc(=C(C#N)C#N)cc4)cc3)cc2C)C(C)=C1
InChIInChI=1S/C44H49N3/c1-7-9-10-12-39(11-8-2)31-47-29-34(5)44(35(6)30-47)43-32(3)25-40(26-33(43)4)20-19-37-15-13-36(14-16-37)17-18-38-21-23-41(24-22-38)42(27-45)28-46/h13-26,29-30,39H,7-12,31H2,1-6H3/b36-17-,37-19+
InChIKeyQUUSXJLIZRDTJS-ZMZWLOGPSA-N
MW619.90 g/mol
LogP6.29
Rot. Bonds10

About 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 101390955) has the molecular formula C44H49N3 and a molecular weight of 619.90 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID101390955
Molecular FormulaC44H49N3
Molecular Weight619.90 g/mol
Exact Mass619.39
IUPAC Name2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=CC=c4ccc(=C(C#N)C#N)cc4)cc3)cc2C)C(C)=C1
InChIInChI=1S/C44H49N3/c1-7-9-10-12-39(11-8-2)31-47-29-34(5)44(35(6)30-47)43-32(3)25-40(26-33(43)4)20-19-37-15-13-36(14-16-37)17-18-38-21-23-41(24-22-38)42(27-45)28-46/h13-26,29-30,39H,7-12,31H2,1-6H3/b36-17-,37-19+
InChIKeyQUUSXJLIZRDTJS-ZMZWLOGPSA-N
XLogP6.29
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 101390955) is 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=CC=c4ccc(=C(C#N)C#N)cc4)cc3)cc2C)C(C)=C1.
What is the InChIKey of 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is QUUSXJLIZRDTJS-ZMZWLOGPSA-N. The full InChI is InChI=1S/C44H49N3/c1-7-9-10-12-39(11-8-2)31-47-29-34(5)44(35(6)30-47)43-32(3)25-40(26-33(43)4)20-19-37-15-13-36(14-16-37)17-18-38-21-23-41(24-22-38)42(27-45)28-46/h13-26,29-30,39H,7-12,31H2,1-6H3/b36-17-,37-19+.
What are the key properties of 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 619.90 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 101390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).