4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine

C100H117N3O14 — CID 101086781

IUPAC4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1ccc(OCCCOc2cc(OCCCOc3ccc(C(C)(C)C)cc3)cc(OCCCOc3cc(OCCCOc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc(OCCCOc4cc(OCCCOc5ccc(C(C)(C)C)cc5)cc(OCCCOc5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1
InChIInChI=1S/C100H117N3O14/c1-97(2,3)75-28-38-80(39-29-75)105-49-18-54-110-84-64-85(111-55-19-50-106-81-40-30-76(31-41-81)98(4,5)6)67-89(66-84)114-58-22-60-116-91-70-88(109-53-17-48-104-79-36-26-73(27-37-79)74-62-95(93-24-13-15-46-101-93)103-96(63-74)94-25-14-16-47-102-94)71-92(72-91)117-61-23-59-115-90-68-86(112-56-20-51-107-82-42-32-77(33-43-82)99(7,8)9)65-87(69-90)113-57-21-52-108-83-44-34-78(35-45-83)100(10,11)12/h13-16,24-47,62-72H,17-23,48-61H2,1-12H3
InChIKeyMGOOCHWLOTXGCG-UHFFFAOYSA-N
MW1585.04 g/mol
LogP23.00
Rot. Bonds45

About 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 101086781) has the molecular formula C100H117N3O14 and a molecular weight of 1585.04 g/mol. Its IUPAC name is 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID101086781
Molecular FormulaC100H117N3O14
Molecular Weight1585.04 g/mol
Exact Mass1583.85
IUPAC Name4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1ccc(OCCCOc2cc(OCCCOc3ccc(C(C)(C)C)cc3)cc(OCCCOc3cc(OCCCOc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc(OCCCOc4cc(OCCCOc5ccc(C(C)(C)C)cc5)cc(OCCCOc5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1
InChIInChI=1S/C100H117N3O14/c1-97(2,3)75-28-38-80(39-29-75)105-49-18-54-110-84-64-85(111-55-19-50-106-81-40-30-76(31-41-81)98(4,5)6)67-89(66-84)114-58-22-60-116-91-70-88(109-53-17-48-104-79-36-26-73(27-37-79)74-62-95(93-24-13-15-46-101-93)103-96(63-74)94-25-14-16-47-102-94)71-92(72-91)117-61-23-59-115-90-68-86(112-56-20-51-107-82-42-32-77(33-43-82)99(7,8)9)65-87(69-90)113-57-21-52-108-83-44-34-78(35-45-83)100(10,11)12/h13-16,24-47,62-72H,17-23,48-61H2,1-12H3
InChIKeyMGOOCHWLOTXGCG-UHFFFAOYSA-N
XLogP23.00
TPSA167.89 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.04
LogP ≤ 523.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine (CID 101086781) is 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine is CC(C)(C)c1ccc(OCCCOc2cc(OCCCOc3ccc(C(C)(C)C)cc3)cc(OCCCOc3cc(OCCCOc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc(OCCCOc4cc(OCCCOc5ccc(C(C)(C)C)cc5)cc(OCCCOc5ccc(C(C)(C)C)cc5)c4)c3)c2)cc1.
What is the InChIKey of 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is MGOOCHWLOTXGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H117N3O14/c1-97(2,3)75-28-38-80(39-29-75)105-49-18-54-110-84-64-85(111-55-19-50-106-81-40-30-76(31-41-81)98(4,5)6)67-89(66-84)114-58-22-60-116-91-70-88(109-53-17-48-104-79-36-26-73(27-37-79)74-62-95(93-24-13-15-46-101-93)103-96(63-74)94-25-14-16-47-102-94)71-92(72-91)117-61-23-59-115-90-68-86(112-56-20-51-107-82-42-32-77(33-43-82)99(7,8)9)65-87(69-90)113-57-21-52-108-83-44-34-78(35-45-83)100(10,11)12/h13-16,24-47,62-72H,17-23,48-61H2,1-12H3.
What are the key properties of 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 1585.04 g/mol, XLogP of 23.00, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 101086781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).