5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene

C99H144O12 — CID 102393948

IUPAC5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
SMILESCCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)c3)cc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C99H144O12/c1-10-19-28-37-58-100-91-67-79(68-92(101-59-38-29-20-11-2)97(91)106-64-43-34-25-16-7)76-109-88-52-46-82(47-53-88)85-73-86(83-48-54-89(55-49-83)110-77-80-69-93(102-60-39-30-21-12-3)98(107-65-44-35-26-17-8)94(70-80)103-61-40-31-22-13-4)75-87(74-85)84-50-56-90(57-51-84)111-78-81-71-95(104-62-41-32-23-14-5)99(108-66-45-36-27-18-9)96(72-81)105-63-42-33-24-15-6/h46-57,67-75H,10-45,58-66,76-78H2,1-9H3
InChIKeyOJDIFZLBEVVHIV-UHFFFAOYSA-N
MW1526.23 g/mol
LogP29.06
Rot. Bonds66

About 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene

5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene (PubChem CID 102393948) has the molecular formula C99H144O12 and a molecular weight of 1526.23 g/mol. Its IUPAC name is 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene.

Molecular Properties

Compound Name5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
PubChem CID102393948
Molecular FormulaC99H144O12
Molecular Weight1526.23 g/mol
Exact Mass1525.07
IUPAC Name5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
SMILESCCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)c3)cc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C99H144O12/c1-10-19-28-37-58-100-91-67-79(68-92(101-59-38-29-20-11-2)97(91)106-64-43-34-25-16-7)76-109-88-52-46-82(47-53-88)85-73-86(83-48-54-89(55-49-83)110-77-80-69-93(102-60-39-30-21-12-3)98(107-65-44-35-26-17-8)94(70-80)103-61-40-31-22-13-4)75-87(74-85)84-50-56-90(57-51-84)111-78-81-71-95(104-62-41-32-23-14-5)99(108-66-45-36-27-18-9)96(72-81)105-63-42-33-24-15-6/h46-57,67-75H,10-45,58-66,76-78H2,1-9H3
InChIKeyOJDIFZLBEVVHIV-UHFFFAOYSA-N
XLogP29.06
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.23
LogP ≤ 529.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene with MolForge

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Related Compounds

2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
CID 102224817
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-[[4-[3,5-bis[4-[[3,4,5-tris(prop-2-enoxy)phenyl]methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-tris(prop-2-enoxy)benzene
CID 102493215
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene?
The IUPAC name of 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene (CID 102393948) is 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene.
What is the SMILES notation for 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene?
The canonical SMILES for 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene is CCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)cc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)c3)cc2)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene?
The InChIKey is OJDIFZLBEVVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H144O12/c1-10-19-28-37-58-100-91-67-79(68-92(101-59-38-29-20-11-2)97(91)106-64-43-34-25-16-7)76-109-88-52-46-82(47-53-88)85-73-86(83-48-54-89(55-49-83)110-77-80-69-93(102-60-39-30-21-12-3)98(107-65-44-35-26-17-8)94(70-80)103-61-40-31-22-13-4)75-87(74-85)84-50-56-90(57-51-84)111-78-81-71-95(104-62-41-32-23-14-5)99(108-66-45-36-27-18-9)96(72-81)105-63-42-33-24-15-6/h46-57,67-75H,10-45,58-66,76-78H2,1-9H3.
What are the key properties of 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene?
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene has a molecular weight of 1526.23 g/mol, XLogP of 29.06, 66 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene is sourced from PubChem (CID 102393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).