10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine

C76H81NO — CID 122546405

IUPAC10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine
SMILESCCCCCc1ccc(-c2cc(-c3ccc(CCCCC)cc3)cc(-c3cc(-c4cc(-c5ccc(CCCCC)cc5)cc(-c5ccc(CCCCC)cc5)c4)cc(N4c5ccc(C)cc5Oc5cc(C)ccc54)c3)c2)cc1
InChIInChI=1S/C76H81NO/c1-7-11-15-19-56-25-33-60(34-26-56)64-45-65(61-35-27-57(28-36-61)20-16-12-8-2)48-68(47-64)70-51-71(53-72(52-70)77-73-41-23-54(5)43-75(73)78-76-44-55(6)24-42-74(76)77)69-49-66(62-37-29-58(30-38-62)21-17-13-9-3)46-67(50-69)63-39-31-59(32-40-63)22-18-14-10-4/h23-53H,7-22H2,1-6H3
InChIKeyCFYYADMQFPVGNZ-UHFFFAOYSA-N
MW1024.49 g/mol
LogP22.81
Rot. Bonds23

About 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine

10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine (PubChem CID 122546405) has the molecular formula C76H81NO and a molecular weight of 1024.49 g/mol. Its IUPAC name is 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine
PubChem CID122546405
Molecular FormulaC76H81NO
Molecular Weight1024.49 g/mol
Exact Mass1023.63
IUPAC Name10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine
SMILESCCCCCc1ccc(-c2cc(-c3ccc(CCCCC)cc3)cc(-c3cc(-c4cc(-c5ccc(CCCCC)cc5)cc(-c5ccc(CCCCC)cc5)c4)cc(N4c5ccc(C)cc5Oc5cc(C)ccc54)c3)c2)cc1
InChIInChI=1S/C76H81NO/c1-7-11-15-19-56-25-33-60(34-26-56)64-45-65(61-35-27-57(28-36-61)20-16-12-8-2)48-68(47-64)70-51-71(53-72(52-70)77-73-41-23-54(5)43-75(73)78-76-44-55(6)24-42-74(76)77)69-49-66(62-37-29-58(30-38-62)21-17-13-9-3)46-67(50-69)63-39-31-59(32-40-63)22-18-14-10-4/h23-53H,7-22H2,1-6H3
InChIKeyCFYYADMQFPVGNZ-UHFFFAOYSA-N
XLogP22.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.49
LogP ≤ 522.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine?
The IUPAC name of 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine (CID 122546405) is 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine.
What is the SMILES notation for 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine?
The canonical SMILES for 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine is CCCCCc1ccc(-c2cc(-c3ccc(CCCCC)cc3)cc(-c3cc(-c4cc(-c5ccc(CCCCC)cc5)cc(-c5ccc(CCCCC)cc5)c4)cc(N4c5ccc(C)cc5Oc5cc(C)ccc54)c3)c2)cc1.
What is the InChIKey of 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine?
The InChIKey is CFYYADMQFPVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H81NO/c1-7-11-15-19-56-25-33-60(34-26-56)64-45-65(61-35-27-57(28-36-61)20-16-12-8-2)48-68(47-64)70-51-71(53-72(52-70)77-73-41-23-54(5)43-75(73)78-76-44-55(6)24-42-74(76)77)69-49-66(62-37-29-58(30-38-62)21-17-13-9-3)46-67(50-69)63-39-31-59(32-40-63)22-18-14-10-4/h23-53H,7-22H2,1-6H3.
What are the key properties of 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine?
10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine has a molecular weight of 1024.49 g/mol, XLogP of 22.81, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine is sourced from PubChem (CID 122546405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).