N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine

C45H64N4 — CID 131977883

IUPACN,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(NCCCCCNc3cccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3)n2)c(C(C)C)c1
InChIInChI=1S/C45H64N4/c1-28(2)34-24-36(30(5)6)44(37(25-34)31(7)8)40-18-16-20-42(48-40)46-22-14-13-15-23-47-43-21-17-19-41(49-43)45-38(32(9)10)26-35(29(3)4)27-39(45)33(11)12/h16-21,24-33H,13-15,22-23H2,1-12H3,(H,46,48)(H,47,49)
InChIKeySSGUGNBJTULWRS-UHFFFAOYSA-N
MW661.03 g/mol
LogP13.25
Rot. Bonds16

About N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine

N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine (PubChem CID 131977883) has the molecular formula C45H64N4 and a molecular weight of 661.03 g/mol. Its IUPAC name is N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine
PubChem CID131977883
Molecular FormulaC45H64N4
Molecular Weight661.03 g/mol
Exact Mass660.51
IUPAC NameN,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(NCCCCCNc3cccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3)n2)c(C(C)C)c1
InChIInChI=1S/C45H64N4/c1-28(2)34-24-36(30(5)6)44(37(25-34)31(7)8)40-18-16-20-42(48-40)46-22-14-13-15-23-47-43-21-17-19-41(49-43)45-38(32(9)10)26-35(29(3)4)27-39(45)33(11)12/h16-21,24-33H,13-15,22-23H2,1-12H3,(H,46,48)(H,47,49)
InChIKeySSGUGNBJTULWRS-UHFFFAOYSA-N
XLogP13.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.03
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine?
The IUPAC name of N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine (CID 131977883) is N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine is CC(C)c1cc(C(C)C)c(-c2cccc(NCCCCCNc3cccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3)n2)c(C(C)C)c1.
What is the InChIKey of N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine?
The InChIKey is SSGUGNBJTULWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4/c1-28(2)34-24-36(30(5)6)44(37(25-34)31(7)8)40-18-16-20-42(48-40)46-22-14-13-15-23-47-43-21-17-19-41(49-43)45-38(32(9)10)26-35(29(3)4)27-39(45)33(11)12/h16-21,24-33H,13-15,22-23H2,1-12H3,(H,46,48)(H,47,49).
What are the key properties of N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine?
N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine has a molecular weight of 661.03 g/mol, XLogP of 13.25, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]pentane-1,5-diamine is sourced from PubChem (CID 131977883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).