6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene

C44H60Br2O2 — CID 102477251

IUPAC6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
SMILESCCCCCCCCCCCCOc1ccc2cc(Br)ccc2c1-c1c(OCCCCCCCCCCCC)ccc2cc(Br)ccc12
InChIInChI=1S/C44H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-31-47-41-29-23-35-33-37(45)25-27-39(35)43(41)44-40-28-26-38(46)34-36(40)24-30-42(44)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3
InChIKeyIHBHWLSIEWJYQP-UHFFFAOYSA-N
MW780.77 g/mol
LogP15.78
Rot. Bonds25

About 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene

6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene (PubChem CID 102477251) has the molecular formula C44H60Br2O2 and a molecular weight of 780.77 g/mol. Its IUPAC name is 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene.

Molecular Properties

Compound Name6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
PubChem CID102477251
Molecular FormulaC44H60Br2O2
Molecular Weight780.77 g/mol
Exact Mass778.30
IUPAC Name6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
SMILESCCCCCCCCCCCCOc1ccc2cc(Br)ccc2c1-c1c(OCCCCCCCCCCCC)ccc2cc(Br)ccc12
InChIInChI=1S/C44H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-31-47-41-29-23-35-33-37(45)25-27-39(35)43(41)44-40-28-26-38(46)34-36(40)24-30-42(44)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3
InChIKeyIHBHWLSIEWJYQP-UHFFFAOYSA-N
XLogP15.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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2,4-dibromo-1-octoxybenzene
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5-bromo-2-hexoxyaniline
CID 28994958
6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
CID 139199177
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536
4-bromo-1,2-dibutoxybenzene
CID 10870333
5-bromo-2-nonoxybenzoic acid
CID 43129492
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene?
The IUPAC name of 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene (CID 102477251) is 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene.
What is the SMILES notation for 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene?
The canonical SMILES for 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene is CCCCCCCCCCCCOc1ccc2cc(Br)ccc2c1-c1c(OCCCCCCCCCCCC)ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene?
The InChIKey is IHBHWLSIEWJYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60Br2O2/c1-3-5-7-9-11-13-15-17-19-21-31-47-41-29-23-35-33-37(45)25-27-39(35)43(41)44-40-28-26-38(46)34-36(40)24-30-42(44)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3.
What are the key properties of 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene?
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene has a molecular weight of 780.77 g/mol, XLogP of 15.78, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene is sourced from PubChem (CID 102477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).