10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine

C40H41NO — CID 58251245

IUPAC10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine
SMILESCCCCc1cc(C)cc(-c2cc(-c3cc(C)cc(CCCC)c3)cc(N3c4ccccc4Oc4ccccc43)c2)c1
InChIInChI=1S/C40H41NO/c1-5-7-13-30-19-28(3)21-32(23-30)34-25-35(33-22-29(4)20-31(24-33)14-8-6-2)27-36(26-34)41-37-15-9-11-17-39(37)42-40-18-12-10-16-38(40)41/h9-12,15-27H,5-8,13-14H2,1-4H3
InChIKeyVXXWLUCIDJNOCG-UHFFFAOYSA-N
MW551.77 g/mol
LogP11.90
Rot. Bonds9

About 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine

10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine (PubChem CID 58251245) has the molecular formula C40H41NO and a molecular weight of 551.77 g/mol. Its IUPAC name is 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine
PubChem CID58251245
Molecular FormulaC40H41NO
Molecular Weight551.77 g/mol
Exact Mass551.32
IUPAC Name10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine
SMILESCCCCc1cc(C)cc(-c2cc(-c3cc(C)cc(CCCC)c3)cc(N3c4ccccc4Oc4ccccc43)c2)c1
InChIInChI=1S/C40H41NO/c1-5-7-13-30-19-28(3)21-32(23-30)34-25-35(33-22-29(4)20-31(24-33)14-8-6-2)27-36(26-34)41-37-15-9-11-17-39(37)42-40-18-12-10-16-38(40)41/h9-12,15-27H,5-8,13-14H2,1-4H3
InChIKeyVXXWLUCIDJNOCG-UHFFFAOYSA-N
XLogP11.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine (CID 58251245) is 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine is CCCCc1cc(C)cc(-c2cc(-c3cc(C)cc(CCCC)c3)cc(N3c4ccccc4Oc4ccccc43)c2)c1.
What is the InChIKey of 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine?
The InChIKey is VXXWLUCIDJNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO/c1-5-7-13-30-19-28(3)21-32(23-30)34-25-35(33-22-29(4)20-31(24-33)14-8-6-2)27-36(26-34)41-37-15-9-11-17-39(37)42-40-18-12-10-16-38(40)41/h9-12,15-27H,5-8,13-14H2,1-4H3.
What are the key properties of 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine?
10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine has a molecular weight of 551.77 g/mol, XLogP of 11.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine is sourced from PubChem (CID 58251245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).