6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene

C26H38BrI — CID 141474062

IUPAC6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc(I)c(Br)cc2c1CCCC
InChIInChI=1S/C26H38BrI/c1-5-9-13-19-20(14-10-6-2)22(16-12-8-4)24-18-26(28)25(27)17-23(24)21(19)15-11-7-3/h17-18H,5-16H2,1-4H3
InChIKeySVZONOFMFFOVBO-UHFFFAOYSA-N
MW557.40 g/mol
LogP9.58
Rot. Bonds12

About 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene

6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene (PubChem CID 141474062) has the molecular formula C26H38BrI and a molecular weight of 557.40 g/mol. Its IUPAC name is 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene.

Molecular Properties

Compound Name6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene
PubChem CID141474062
Molecular FormulaC26H38BrI
Molecular Weight557.40 g/mol
Exact Mass556.12
IUPAC Name6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc(I)c(Br)cc2c1CCCC
InChIInChI=1S/C26H38BrI/c1-5-9-13-19-20(14-10-6-2)22(16-12-8-4)24-18-26(28)25(27)17-23(24)21(19)15-11-7-3/h17-18H,5-16H2,1-4H3
InChIKeySVZONOFMFFOVBO-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 605822
1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
CID 56931105
1,2,3,4-tetrabutylpentacene
CID 22061721
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CID 11973933
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
2,7-dibromo-9-(2-butylheptyl)-3,6-diiodocarbazole
CID 141263543
9-bromo-10-hexylanthracene
CID 141284839
9-butyl-10-methylanthracene
CID 22754688
2,3,6,7,9,10-hexaheptylanthracene
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CID 101416827

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene?
The IUPAC name of 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene (CID 141474062) is 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene.
What is the SMILES notation for 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene?
The canonical SMILES for 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene is CCCCc1c(CCCC)c(CCCC)c2cc(I)c(Br)cc2c1CCCC.
What is the InChIKey of 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene?
The InChIKey is SVZONOFMFFOVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrI/c1-5-9-13-19-20(14-10-6-2)22(16-12-8-4)24-18-26(28)25(27)17-23(24)21(19)15-11-7-3/h17-18H,5-16H2,1-4H3.
What are the key properties of 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene?
6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene has a molecular weight of 557.40 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene is sourced from PubChem (CID 141474062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).