methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate

C118H110N6O10 — CID 86640584

IUPACmethyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C118H110N6O10/c1-126-118(125)85-78-86(133-81-83-74-112(127-68-32-26-62-119-100-50-14-2-38-88(100)89-39-3-15-51-101(89)119)116(131-72-36-30-66-123-108-58-22-10-46-96(108)97-47-11-23-59-109(97)123)113(75-83)128-69-33-27-63-120-102-52-16-4-40-90(102)91-41-5-17-53-103(91)120)80-87(79-85)134-82-84-76-114(129-70-34-28-64-121-104-54-18-6-42-92(104)93-43-7-19-55-105(93)121)117(132-73-37-31-67-124-110-60-24-12-48-98(110)99-49-13-25-61-111(99)124)115(77-84)130-71-35-29-65-122-106-56-20-8-44-94(106)95-45-9-21-57-107(95)122/h2-25,38-61,74-80H,26-37,62-73,81-82H2,1H3
InChIKeyACLQJNUIUZTQSF-UHFFFAOYSA-N
MW1772.21 g/mol
LogP28.43
Rot. Bonds43

About methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate

methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate (PubChem CID 86640584) has the molecular formula C118H110N6O10 and a molecular weight of 1772.21 g/mol. Its IUPAC name is methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
PubChem CID86640584
Molecular FormulaC118H110N6O10
Molecular Weight1772.21 g/mol
Exact Mass1770.83
IUPAC Namemethyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C118H110N6O10/c1-126-118(125)85-78-86(133-81-83-74-112(127-68-32-26-62-119-100-50-14-2-38-88(100)89-39-3-15-51-101(89)119)116(131-72-36-30-66-123-108-58-22-10-46-96(108)97-47-11-23-59-109(97)123)113(75-83)128-69-33-27-63-120-102-52-16-4-40-90(102)91-41-5-17-53-103(91)120)80-87(79-85)134-82-84-76-114(129-70-34-28-64-121-104-54-18-6-42-92(104)93-43-7-19-55-105(93)121)117(132-73-37-31-67-124-110-60-24-12-48-98(110)99-49-13-25-61-111(99)124)115(77-84)130-71-35-29-65-122-106-56-20-8-44-94(106)95-45-9-21-57-107(95)122/h2-25,38-61,74-80H,26-37,62-73,81-82H2,1H3
InChIKeyACLQJNUIUZTQSF-UHFFFAOYSA-N
XLogP28.43
TPSA129.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.21
LogP ≤ 528.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The IUPAC name of methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate (CID 86640584) is methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate is COC(=O)c1cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)cc(OCc2cc(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c(OCCCCn3c4ccccc4c4ccccc43)c2)c1.
What is the InChIKey of methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
The InChIKey is ACLQJNUIUZTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H110N6O10/c1-126-118(125)85-78-86(133-81-83-74-112(127-68-32-26-62-119-100-50-14-2-38-88(100)89-39-3-15-51-101(89)119)116(131-72-36-30-66-123-108-58-22-10-46-96(108)97-47-11-23-59-109(97)123)113(75-83)128-69-33-27-63-120-102-52-16-4-40-90(102)91-41-5-17-53-103(91)120)80-87(79-85)134-82-84-76-114(129-70-34-28-64-121-104-54-18-6-42-92(104)93-43-7-19-55-105(93)121)117(132-73-37-31-67-124-110-60-24-12-48-98(110)99-49-13-25-61-111(99)124)115(77-84)130-71-35-29-65-122-106-56-20-8-44-94(106)95-45-9-21-57-107(95)122/h2-25,38-61,74-80H,26-37,62-73,81-82H2,1H3.
What are the key properties of methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate?
methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate has a molecular weight of 1772.21 g/mol, XLogP of 28.43, 43 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate is sourced from PubChem (CID 86640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).