1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine

C60H78N6 — CID 24774382

IUPAC1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine
SMILESCCCCN1C=CC(=c2c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c2=C2C=CN(CCCC)C=C2)C=C1
InChIInChI=1S/C60H78N6/c1-7-13-31-61-37-19-49(20-38-61)55-56(50-21-39-62(40-22-50)32-14-8-2)58(52-25-43-64(44-26-52)34-16-10-4)60(54-29-47-66(48-30-54)36-18-12-6)59(53-27-45-65(46-28-53)35-17-11-5)57(55)51-23-41-63(42-24-51)33-15-9-3/h19-30,37-48H,7-18,31-36H2,1-6H3
InChIKeyUPOLIUTXTCSLLL-UHFFFAOYSA-N
MW883.33 g/mol
LogP9.45
Rot. Bonds18

About 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine

1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine (PubChem CID 24774382) has the molecular formula C60H78N6 and a molecular weight of 883.33 g/mol. Its IUPAC name is 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine.

Molecular Properties

Compound Name1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine
PubChem CID24774382
Molecular FormulaC60H78N6
Molecular Weight883.33 g/mol
Exact Mass882.63
IUPAC Name1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine
SMILESCCCCN1C=CC(=c2c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c2=C2C=CN(CCCC)C=C2)C=C1
InChIInChI=1S/C60H78N6/c1-7-13-31-61-37-19-49(20-38-61)55-56(50-21-39-62(40-22-50)32-14-8-2)58(52-25-43-64(44-26-52)34-16-10-4)60(54-29-47-66(48-30-54)36-18-12-6)59(53-27-45-65(46-28-53)35-17-11-5)57(55)51-23-41-63(42-24-51)33-15-9-3/h19-30,37-48H,7-18,31-36H2,1-6H3
InChIKeyUPOLIUTXTCSLLL-UHFFFAOYSA-N
XLogP9.45
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.33
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine?
The IUPAC name of 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine (CID 24774382) is 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine.
What is the SMILES notation for 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine?
The canonical SMILES for 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine is CCCCN1C=CC(=c2c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c(=C3C=CN(CCCC)C=C3)c2=C2C=CN(CCCC)C=C2)C=C1.
What is the InChIKey of 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine?
The InChIKey is UPOLIUTXTCSLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N6/c1-7-13-31-61-37-19-49(20-38-61)55-56(50-21-39-62(40-22-50)32-14-8-2)58(52-25-43-64(44-26-52)34-16-10-4)60(54-29-47-66(48-30-54)36-18-12-6)59(53-27-45-65(46-28-53)35-17-11-5)57(55)51-23-41-63(42-24-51)33-15-9-3/h19-30,37-48H,7-18,31-36H2,1-6H3.
What are the key properties of 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine?
1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine has a molecular weight of 883.33 g/mol, XLogP of 9.45, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine is sourced from PubChem (CID 24774382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).