6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene

C56H56Br4O12 — CID 139199177

IUPAC6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
SMILESCOCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12.COCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12
InChIInChI=1S/2C28H28Br2O6/c2*1-31-11-13-33-17-35-25-9-3-19-15-21(29)5-7-23(19)27(25)28-24-8-6-22(30)16-20(24)4-10-26(28)36-18-34-14-12-32-2/h2*3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyXKDFVENWCPOWNU-UHFFFAOYSA-N
MW1240.67 g/mol
LogP14.37
Rot. Bonds26

About 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene

6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene (PubChem CID 139199177) has the molecular formula C56H56Br4O12 and a molecular weight of 1240.67 g/mol. Its IUPAC name is 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene.

Molecular Properties

Compound Name6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
PubChem CID139199177
Molecular FormulaC56H56Br4O12
Molecular Weight1240.67 g/mol
Exact Mass1236.05
IUPAC Name6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
SMILESCOCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12.COCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12
InChIInChI=1S/2C28H28Br2O6/c2*1-31-11-13-33-17-35-25-9-3-19-15-21(29)5-7-23(19)27(25)28-24-8-6-22(30)16-20(24)4-10-26(28)36-18-34-14-12-32-2/h2*3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyXKDFVENWCPOWNU-UHFFFAOYSA-N
XLogP14.37
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.67
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-(6-bromo-2-butoxynaphthalen-1-yl)-2-butoxynaphthalene
CID 86206500
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CID 139902326
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
CID 102477251
2-(methoxymethoxy)-1-[2-(methoxymethoxy)-6-methylnaphthalen-1-yl]-6-methylnaphthalene
CID 142064515
1-bromo-2-(2-methoxyethoxymethoxy)benzene
CID 16655302
2-bromo-6-(methoxymethoxy)naphthalene
CID 14499197
3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
CID 164763709
4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
CID 53216998
2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
CID 155271031
9,10-bis[5-bromo-2-(2-methoxyethoxy)phenyl]anthracene
CID 132511511
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene?
The IUPAC name of 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene (CID 139199177) is 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene.
What is the SMILES notation for 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene?
The canonical SMILES for 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene is COCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12.COCCOCOc1ccc2cc(Br)ccc2c1-c1c(OCOCCOC)ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene?
The InChIKey is XKDFVENWCPOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28Br2O6/c2*1-31-11-13-33-17-35-25-9-3-19-15-21(29)5-7-23(19)27(25)28-24-8-6-22(30)16-20(24)4-10-26(28)36-18-34-14-12-32-2/h2*3-10,15-16H,11-14,17-18H2,1-2H3.
What are the key properties of 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene?
6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene has a molecular weight of 1240.67 g/mol, XLogP of 14.37, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene is sourced from PubChem (CID 139199177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).