1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)

C66H68O8 — CID 145045586

IUPAC1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)
SMILESCC.CC.CC.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C18H14O2.3C14H12O2.3C2H6/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;3*1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15;3*1-2/h1-14H;3*2-10H,1H3;3*1-2H3
InChIKeyWGMKVTPBNUAQKV-UHFFFAOYSA-N
MW989.26 g/mol
LogP17.87
Rot. Bonds13

About 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)

1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde) (PubChem CID 145045586) has the molecular formula C66H68O8 and a molecular weight of 989.26 g/mol. Its IUPAC name is 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde).

Molecular Properties

Compound Name1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)
PubChem CID145045586
Molecular FormulaC66H68O8
Molecular Weight989.26 g/mol
Exact Mass988.49
IUPAC Name1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)
SMILESCC.CC.CC.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C18H14O2.3C14H12O2.3C2H6/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;3*1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15;3*1-2/h1-14H;3*2-10H,1H3;3*1-2H3
InChIKeyWGMKVTPBNUAQKV-UHFFFAOYSA-N
XLogP17.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.26
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-(2-methoxyphenyl)benzaldehyde
CID 175756808
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
1-ethenyl-2-(2-methoxyphenyl)benzene
CID 150139111
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
2-(3-phenoxy-2-pyridinyl)benzaldehyde
CID 54465090
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
2,4-diphenoxybenzaldehyde
CID 87301631
5-methoxy-2-[2-(methoxymethoxy)phenyl]benzaldehyde
CID 172649732
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
4-(4-fluorophenoxy)-2-methoxybenzaldehyde
CID 174997678
2-(2-acetyl-5-methoxyphenyl)benzaldehyde
CID 42645680

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)?
The IUPAC name of 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde) (CID 145045586) is 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde).
What is the SMILES notation for 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)?
The canonical SMILES for 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde) is CC.CC.CC.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.COc1ccccc1-c1ccccc1C=O.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)?
The InChIKey is WGMKVTPBNUAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2.3C14H12O2.3C2H6/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;3*1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15;3*1-2/h1-14H;3*2-10H,1H3;3*1-2H3.
What are the key properties of 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde)?
1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde) has a molecular weight of 989.26 g/mol, XLogP of 17.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenoxybenzene;ethane;tris(2-(2-methoxyphenyl)benzaldehyde) is sourced from PubChem (CID 145045586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).