3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine

C33H41NO — CID 89195168

IUPAC3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine
SMILESC=C(CCCCC)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc(CCCC)cc1
InChIInChI=1S/C33H41NO/c1-7-9-11-12-24(3)26-16-20-29-31(22-26)35-32-23-27(33(4,5)6)17-21-30(32)34(29)28-18-14-25(15-19-28)13-10-8-2/h14-23H,3,7-13H2,1-2,4-6H3
InChIKeyCSMHBMUNKZTRIQ-UHFFFAOYSA-N
MW467.70 g/mol
LogP10.50
Rot. Bonds9

About 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine

3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine (PubChem CID 89195168) has the molecular formula C33H41NO and a molecular weight of 467.70 g/mol. Its IUPAC name is 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine.

Molecular Properties

Compound Name3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine
PubChem CID89195168
Molecular FormulaC33H41NO
Molecular Weight467.70 g/mol
Exact Mass467.32
IUPAC Name3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine
SMILESC=C(CCCCC)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc(CCCC)cc1
InChIInChI=1S/C33H41NO/c1-7-9-11-12-24(3)26-16-20-29-31(22-26)35-32-23-27(33(4,5)6)17-21-30(32)34(29)28-18-14-25(15-19-28)13-10-8-2/h14-23H,3,7-13H2,1-2,4-6H3
InChIKeyCSMHBMUNKZTRIQ-UHFFFAOYSA-N
XLogP10.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine?
The IUPAC name of 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine (CID 89195168) is 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine.
What is the SMILES notation for 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine?
The canonical SMILES for 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine is C=C(CCCCC)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc(CCCC)cc1.
What is the InChIKey of 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine?
The InChIKey is CSMHBMUNKZTRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO/c1-7-9-11-12-24(3)26-16-20-29-31(22-26)35-32-23-27(33(4,5)6)17-21-30(32)34(29)28-18-14-25(15-19-28)13-10-8-2/h14-23H,3,7-13H2,1-2,4-6H3.
What are the key properties of 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine?
3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine has a molecular weight of 467.70 g/mol, XLogP of 10.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-10-(4-butylphenyl)-7-hept-1-en-2-ylphenoxazine is sourced from PubChem (CID 89195168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).