[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate

C185H164N8O18 — CID 102185351

IUPAC[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
SMILESO=C(/C=C(\O)c1cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)c1)c1ccccc1
InChIInChI=1S/C185H164N8O18/c194-182(132-52-2-1-3-53-132)123-183(195)133-110-148(210-184(196)134-112-144(206-124-128-102-136(198-94-44-36-86-186-166-70-20-4-54-150(166)151-55-5-21-71-167(151)186)116-137(103-128)199-95-45-37-87-187-168-72-22-6-56-152(168)153-57-7-23-73-169(153)187)120-145(113-134)207-125-129-104-138(200-96-46-38-88-188-170-74-24-8-58-154(170)155-59-9-25-75-171(155)188)117-139(105-129)201-97-47-39-89-189-172-76-26-10-60-156(172)157-61-11-27-77-173(157)189)122-149(111-133)211-185(197)135-114-146(208-126-130-106-140(202-98-48-40-90-190-174-78-28-12-62-158(174)159-63-13-29-79-175(159)190)118-141(107-130)203-99-49-41-91-191-176-80-30-14-64-160(176)161-65-15-31-81-177(161)191)121-147(115-135)209-127-131-108-142(204-100-50-42-92-192-178-82-32-16-66-162(178)163-67-17-33-83-179(163)192)119-143(109-131)205-101-51-43-93-193-180-84-34-18-68-164(180)165-69-19-35-85-181(165)193/h1-35,52-85,102-123,195H,36-51,86-101,124-127H2/b183-123-
InChIKeySZZMFYZWTRXNIY-KIWDTDTFSA-N
MW2787.38 g/mol
LogP43.96
Rot. Bonds67

About [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate

[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate (PubChem CID 102185351) has the molecular formula C185H164N8O18 and a molecular weight of 2787.38 g/mol. Its IUPAC name is [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate.

Molecular Properties

Compound Name[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
PubChem CID102185351
Molecular FormulaC185H164N8O18
Molecular Weight2787.38 g/mol
Exact Mass2785.22
IUPAC Name[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
SMILESO=C(/C=C(\O)c1cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)c1)c1ccccc1
InChIInChI=1S/C185H164N8O18/c194-182(132-52-2-1-3-53-132)123-183(195)133-110-148(210-184(196)134-112-144(206-124-128-102-136(198-94-44-36-86-186-166-70-20-4-54-150(166)151-55-5-21-71-167(151)186)116-137(103-128)199-95-45-37-87-187-168-72-22-6-56-152(168)153-57-7-23-73-169(153)187)120-145(113-134)207-125-129-104-138(200-96-46-38-88-188-170-74-24-8-58-154(170)155-59-9-25-75-171(155)188)117-139(105-129)201-97-47-39-89-189-172-76-26-10-60-156(172)157-61-11-27-77-173(157)189)122-149(111-133)211-185(197)135-114-146(208-126-130-106-140(202-98-48-40-90-190-174-78-28-12-62-158(174)159-63-13-29-79-175(159)190)118-141(107-130)203-99-49-41-91-191-176-80-30-14-64-160(176)161-65-15-31-81-177(161)191)121-147(115-135)209-127-131-108-142(204-100-50-42-92-192-178-82-32-16-66-162(178)163-67-17-33-83-179(163)192)119-143(109-131)205-101-51-43-93-193-180-84-34-18-68-164(180)165-69-19-35-85-181(165)193/h1-35,52-85,102-123,195H,36-51,86-101,124-127H2/b183-123-
InChIKeySZZMFYZWTRXNIY-KIWDTDTFSA-N
XLogP43.96
TPSA240.10 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds67
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002787.38
LogP ≤ 543.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate with MolForge

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Related Compounds

4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
lithium;alumane;bis([3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methanol);9-(4-bromobutyl)carbazole;hydride;methyl 3,5-bis(4-carbazol-9-ylbutoxy)benzoate;methyl 3,5-dihydroxybenzoate
CID 160978500
9-[4-[2,3-bis(4-carbazol-9-ylbutoxy)-5-[[3-methyl-5-[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]butyl]carbazole
CID 59270967
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate
CID 102511121
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
tris([3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenyl]methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate);iridium(3+)
CID 140604962
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
phenyl 3-methoxy-5-octadecoxybenzoate
CID 57004743

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The IUPAC name of [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate (CID 102185351) is [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate.
What is the SMILES notation for [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The canonical SMILES for [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate is O=C(/C=C(\O)c1cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)cc(OC(=O)c2cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c2)c1)c1ccccc1.
What is the InChIKey of [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The InChIKey is SZZMFYZWTRXNIY-KIWDTDTFSA-N. The full InChI is InChI=1S/C185H164N8O18/c194-182(132-52-2-1-3-53-132)123-183(195)133-110-148(210-184(196)134-112-144(206-124-128-102-136(198-94-44-36-86-186-166-70-20-4-54-150(166)151-55-5-21-71-167(151)186)116-137(103-128)199-95-45-37-87-187-168-72-22-6-56-152(168)153-57-7-23-73-169(153)187)120-145(113-134)207-125-129-104-138(200-96-46-38-88-188-170-74-24-8-58-154(170)155-59-9-25-75-171(155)188)117-139(105-129)201-97-47-39-89-189-172-76-26-10-60-156(172)157-61-11-27-77-173(157)189)122-149(111-133)211-185(197)135-114-146(208-126-130-106-140(202-98-48-40-90-190-174-78-28-12-62-158(174)159-63-13-29-79-175(159)190)118-141(107-130)203-99-49-41-91-191-176-80-30-14-64-160(176)161-65-15-31-81-177(161)191)121-147(115-135)209-127-131-108-142(204-100-50-42-92-192-178-82-32-16-66-162(178)163-67-17-33-83-179(163)192)119-143(109-131)205-101-51-43-93-193-180-84-34-18-68-164(180)165-69-19-35-85-181(165)193/h1-35,52-85,102-123,195H,36-51,86-101,124-127H2/b183-123-.
What are the key properties of [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate has a molecular weight of 2787.38 g/mol, XLogP of 43.96, 67 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate is sourced from PubChem (CID 102185351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).