2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol

C105H96N12O13 — CID 23516633

IUPAC2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol
SMILESOCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C105H96N12O13/c118-69-87(128-56-53-123-74-89(130-60-58-127-86-39-31-78(32-40-86)82-67-104(96-23-7-15-47-112-96)117-105(68-82)97-24-8-16-48-113-97)73-122-52-55-125-84-35-27-76(28-36-84)80-63-100(92-19-3-11-43-108-92)115-101(64-80)93-20-4-12-44-109-93)70-119-49-50-120-71-88(129-59-57-126-85-37-29-77(30-38-85)81-65-102(94-21-5-13-45-110-94)116-103(66-81)95-22-6-14-46-111-95)72-121-51-54-124-83-33-25-75(26-34-83)79-61-98(90-17-1-9-41-106-90)114-99(62-79)91-18-2-10-42-107-91/h1-48,61-68,87-89,118H,49-60,69-74H2
InChIKeyDTDHYMGXHGZKQN-UHFFFAOYSA-N
MW1733.99 g/mol
LogP18.28
Rot. Bonds48

About 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol

2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol (PubChem CID 23516633) has the molecular formula C105H96N12O13 and a molecular weight of 1733.99 g/mol. Its IUPAC name is 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol.

Molecular Properties

Compound Name2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol
PubChem CID23516633
Molecular FormulaC105H96N12O13
Molecular Weight1733.99 g/mol
Exact Mass1732.72
IUPAC Name2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol
SMILESOCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C105H96N12O13/c118-69-87(128-56-53-123-74-89(130-60-58-127-86-39-31-78(32-40-86)82-67-104(96-23-7-15-47-112-96)117-105(68-82)97-24-8-16-48-113-97)73-122-52-55-125-84-35-27-76(28-36-84)80-63-100(92-19-3-11-43-108-92)115-101(64-80)93-20-4-12-44-109-93)70-119-49-50-120-71-88(129-59-57-126-85-37-29-77(30-38-85)81-65-102(94-21-5-13-45-110-94)116-103(66-81)95-22-6-14-46-111-95)72-121-51-54-124-83-33-25-75(26-34-83)79-61-98(90-17-1-9-41-106-90)114-99(62-79)91-18-2-10-42-107-91/h1-48,61-68,87-89,118H,49-60,69-74H2
InChIKeyDTDHYMGXHGZKQN-UHFFFAOYSA-N
XLogP18.28
TPSA285.67 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.99
LogP ≤ 518.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol?
The IUPAC name of 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol (CID 23516633) is 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol.
What is the SMILES notation for 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol?
The canonical SMILES for 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol is OCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol?
The InChIKey is DTDHYMGXHGZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H96N12O13/c118-69-87(128-56-53-123-74-89(130-60-58-127-86-39-31-78(32-40-86)82-67-104(96-23-7-15-47-112-96)117-105(68-82)97-24-8-16-48-113-97)73-122-52-55-125-84-35-27-76(28-36-84)80-63-100(92-19-3-11-43-108-92)115-101(64-80)93-20-4-12-44-109-93)70-119-49-50-120-71-88(129-59-57-126-85-37-29-77(30-38-85)81-65-102(94-21-5-13-45-110-94)116-103(66-81)95-22-6-14-46-111-95)72-121-51-54-124-83-33-25-75(26-34-83)79-61-98(90-17-1-9-41-106-90)114-99(62-79)91-18-2-10-42-107-91/h1-48,61-68,87-89,118H,49-60,69-74H2.
What are the key properties of 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol?
2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol has a molecular weight of 1733.99 g/mol, XLogP of 18.28, 48 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propan-1-ol is sourced from PubChem (CID 23516633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).