3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate

C152H270N2O10 — CID 102440064

IUPAC3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(C(=O)OCCCN2c3ccccc3N(CCCOC(=O)c3cc(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c3)c3ccccc32)cc(OCC(CCCCCCCC)CCCCCCCCCC)c1OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C152H270N2O10/c1-13-25-37-49-61-67-79-91-107-133(103-85-73-55-43-31-19-7)127-159-145-123-139(124-146(160-128-134(104-86-74-56-44-32-20-8)108-92-80-68-62-50-38-26-14-2)149(145)163-131-137(111-89-77-59-47-35-23-11)113-95-83-71-65-53-41-29-17-5)151(155)157-121-101-119-153-141-115-97-99-117-143(141)154(144-118-100-98-116-142(144)153)120-102-122-158-152(156)140-125-147(161-129-135(105-87-75-57-45-33-21-9)109-93-81-69-63-51-39-27-15-3)150(164-132-138(112-90-78-60-48-36-24-12)114-96-84-72-66-54-42-30-18-6)148(126-140)162-130-136(106-88-76-58-46-34-22-10)110-94-82-70-64-52-40-28-16-4/h97-100,115-118,123-126,133-138H,13-96,101-114,119-122,127-132H2,1-12H3
InChIKeyPHNOOKAHYYNOCG-UHFFFAOYSA-N
MW2285.84 g/mol
LogP50.43
Rot. Bonds124

About 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate

3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate (PubChem CID 102440064) has the molecular formula C152H270N2O10 and a molecular weight of 2285.84 g/mol. Its IUPAC name is 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate.

Molecular Properties

Compound Name3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
PubChem CID102440064
Molecular FormulaC152H270N2O10
Molecular Weight2285.84 g/mol
Exact Mass2284.07
IUPAC Name3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(C(=O)OCCCN2c3ccccc3N(CCCOC(=O)c3cc(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c3)c3ccccc32)cc(OCC(CCCCCCCC)CCCCCCCCCC)c1OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C152H270N2O10/c1-13-25-37-49-61-67-79-91-107-133(103-85-73-55-43-31-19-7)127-159-145-123-139(124-146(160-128-134(104-86-74-56-44-32-20-8)108-92-80-68-62-50-38-26-14-2)149(145)163-131-137(111-89-77-59-47-35-23-11)113-95-83-71-65-53-41-29-17-5)151(155)157-121-101-119-153-141-115-97-99-117-143(141)154(144-118-100-98-116-142(144)153)120-102-122-158-152(156)140-125-147(161-129-135(105-87-75-57-45-33-21-9)109-93-81-69-63-51-39-27-15-3)150(164-132-138(112-90-78-60-48-36-24-12)114-96-84-72-66-54-42-30-18-6)148(126-140)162-130-136(106-88-76-58-46-34-22-10)110-94-82-70-64-52-40-28-16-4/h97-100,115-118,123-126,133-138H,13-96,101-114,119-122,127-132H2,1-12H3
InChIKeyPHNOOKAHYYNOCG-UHFFFAOYSA-N
XLogP50.43
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds124
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002285.84
LogP ≤ 550.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate with MolForge

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Related Compounds

dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
CID 177180308
3-hexylundecyl benzoate
CID 134363944
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
CID 177180317
5-methyldecyl benzoate
CID 100952637
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
hexyl benzoate
CID 23235
octyl 3,4,5-trimethoxybenzoate
CID 54343365

Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate?
The IUPAC name of 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate (CID 102440064) is 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate.
What is the SMILES notation for 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate?
The canonical SMILES for 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate is CCCCCCCCCCC(CCCCCCCC)COc1cc(C(=O)OCCCN2c3ccccc3N(CCCOC(=O)c3cc(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c(OCC(CCCCCCCC)CCCCCCCCCC)c3)c3ccccc32)cc(OCC(CCCCCCCC)CCCCCCCCCC)c1OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate?
The InChIKey is PHNOOKAHYYNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H270N2O10/c1-13-25-37-49-61-67-79-91-107-133(103-85-73-55-43-31-19-7)127-159-145-123-139(124-146(160-128-134(104-86-74-56-44-32-20-8)108-92-80-68-62-50-38-26-14-2)149(145)163-131-137(111-89-77-59-47-35-23-11)113-95-83-71-65-53-41-29-17-5)151(155)157-121-101-119-153-141-115-97-99-117-143(141)154(144-118-100-98-116-142(144)153)120-102-122-158-152(156)140-125-147(161-129-135(105-87-75-57-45-33-21-9)109-93-81-69-63-51-39-27-15-3)150(164-132-138(112-90-78-60-48-36-24-12)114-96-84-72-66-54-42-30-18-6)148(126-140)162-130-136(106-88-76-58-46-34-22-10)110-94-82-70-64-52-40-28-16-4/h97-100,115-118,123-126,133-138H,13-96,101-114,119-122,127-132H2,1-12H3.
What are the key properties of 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate?
3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate has a molecular weight of 2285.84 g/mol, XLogP of 50.43, 124 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate is sourced from PubChem (CID 102440064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).