3,7-dibromo-10-hexylphenoxazine

C18H19Br2NO — CID 86076992

IUPAC3,7-dibromo-10-hexylphenoxazine
SMILESCCCCCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C18H19Br2NO/c1-2-3-4-5-10-21-15-8-6-13(19)11-17(15)22-18-12-14(20)7-9-16(18)21/h6-9,11-12H,2-5,10H2,1H3
InChIKeyVSSKHEPXFNXODN-UHFFFAOYSA-N
MW425.16 g/mol
LogP7.04
Rot. Bonds5

About 3,7-dibromo-10-hexylphenoxazine

3,7-dibromo-10-hexylphenoxazine (PubChem CID 86076992) has the molecular formula C18H19Br2NO and a molecular weight of 425.16 g/mol. Its IUPAC name is 3,7-dibromo-10-hexylphenoxazine.

Molecular Properties

Compound Name3,7-dibromo-10-hexylphenoxazine
PubChem CID86076992
Molecular FormulaC18H19Br2NO
Molecular Weight425.16 g/mol
Exact Mass422.98
IUPAC Name3,7-dibromo-10-hexylphenoxazine
SMILESCCCCCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C18H19Br2NO/c1-2-3-4-5-10-21-15-8-6-13(19)11-17(15)22-18-12-14(20)7-9-16(18)21/h6-9,11-12H,2-5,10H2,1H3
InChIKeyVSSKHEPXFNXODN-UHFFFAOYSA-N
XLogP7.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.16
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
CID 142714304
ethane;10-hexylphenoxazine
CID 143421722
2,7-dibromo-9,9-dibutyl-10-hexylacridine
CID 68763521
2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate
CID 11123440
3-bromo-10-butylphenothiazine
CID 118645925
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
5-methyl-10-octadecylphenazine
CID 10813380
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
2,7-dibromo-9-tetracontylcarbazole
CID 141357666
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3850101

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-hexylphenoxazine?
The IUPAC name of 3,7-dibromo-10-hexylphenoxazine (CID 86076992) is 3,7-dibromo-10-hexylphenoxazine.
What is the SMILES notation for 3,7-dibromo-10-hexylphenoxazine?
The canonical SMILES for 3,7-dibromo-10-hexylphenoxazine is CCCCCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21.
What is the InChIKey of 3,7-dibromo-10-hexylphenoxazine?
The InChIKey is VSSKHEPXFNXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2NO/c1-2-3-4-5-10-21-15-8-6-13(19)11-17(15)22-18-12-14(20)7-9-16(18)21/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of 3,7-dibromo-10-hexylphenoxazine?
3,7-dibromo-10-hexylphenoxazine has a molecular weight of 425.16 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-hexylphenoxazine is sourced from PubChem (CID 86076992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).