bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)

C54H62N2O6 — CID 161319246

IUPACbis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)
SMILESCCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.CCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.O=C=O.O=C=O
InChIInChI=1S/2C26H31NO.2CO2/c2*1-6-24(23-9-7-8-18-27-23)28-22-16-14-21(15-17-22)25(26(3,4)5)20-12-10-19(2)11-13-20;2*2-1-3/h2*7-18,24-25H,6H2,1-5H3;;
InChIKeyVJXMVOGYUOOWCG-UHFFFAOYSA-N
MW835.10 g/mol
LogP13.03
Rot. Bonds12

About bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)

bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine) (PubChem CID 161319246) has the molecular formula C54H62N2O6 and a molecular weight of 835.10 g/mol. Its IUPAC name is bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine).

Molecular Properties

Compound Namebis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)
PubChem CID161319246
Molecular FormulaC54H62N2O6
Molecular Weight835.10 g/mol
Exact Mass834.46
IUPAC Namebis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)
SMILESCCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.CCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.O=C=O.O=C=O
InChIInChI=1S/2C26H31NO.2CO2/c2*1-6-24(23-9-7-8-18-27-23)28-22-16-14-21(15-17-22)25(26(3,4)5)20-12-10-19(2)11-13-20;2*2-1-3/h2*7-18,24-25H,6H2,1-5H3;;
InChIKeyVJXMVOGYUOOWCG-UHFFFAOYSA-N
XLogP13.03
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)?
The IUPAC name of bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine) (CID 161319246) is bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine).
What is the SMILES notation for bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)?
The canonical SMILES for bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine) is CCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.CCC(Oc1ccc(C(c2ccc(C)cc2)C(C)(C)C)cc1)c1ccccn1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)?
The InChIKey is VJXMVOGYUOOWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31NO.2CO2/c2*1-6-24(23-9-7-8-18-27-23)28-22-16-14-21(15-17-22)25(26(3,4)5)20-12-10-19(2)11-13-20;2*2-1-3/h2*7-18,24-25H,6H2,1-5H3;;.
What are the key properties of bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)?
bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine) has a molecular weight of 835.10 g/mol, XLogP of 13.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine) is sourced from PubChem (CID 161319246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).