2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine

C28H33NO — CID 156573501

IUPAC2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine
SMILESCC(C)(C)Cc1ccc2c(c1)N(c1ccccc1)c1cc(CC(C)(C)C)ccc1O2
InChIInChI=1S/C28H33NO/c1-27(2,3)18-20-12-14-25-23(16-20)29(22-10-8-7-9-11-22)24-17-21(19-28(4,5)6)13-15-26(24)30-25/h7-17H,18-19H2,1-6H3
InChIKeyKUOLFKCQQWYYDT-UHFFFAOYSA-N
MW399.58 g/mol
LogP8.44
Rot. Bonds3

About 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine

2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine (PubChem CID 156573501) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine.

Molecular Properties

Compound Name2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine
PubChem CID156573501
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine
SMILESCC(C)(C)Cc1ccc2c(c1)N(c1ccccc1)c1cc(CC(C)(C)C)ccc1O2
InChIInChI=1S/C28H33NO/c1-27(2,3)18-20-12-14-25-23(16-20)29(22-10-8-7-9-11-22)24-17-21(19-28(4,5)6)13-15-26(24)30-25/h7-17H,18-19H2,1-6H3
InChIKeyKUOLFKCQQWYYDT-UHFFFAOYSA-N
XLogP8.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine?
The IUPAC name of 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine (CID 156573501) is 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine.
What is the SMILES notation for 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine?
The canonical SMILES for 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine is CC(C)(C)Cc1ccc2c(c1)N(c1ccccc1)c1cc(CC(C)(C)C)ccc1O2.
What is the InChIKey of 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine?
The InChIKey is KUOLFKCQQWYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO/c1-27(2,3)18-20-12-14-25-23(16-20)29(22-10-8-7-9-11-22)24-17-21(19-28(4,5)6)13-15-26(24)30-25/h7-17H,18-19H2,1-6H3.
What are the key properties of 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine?
2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine has a molecular weight of 399.58 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2,2-dimethylpropyl)-10-phenylphenoxazine is sourced from PubChem (CID 156573501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).