10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

C64H63N7O — CID 58251243

IUPAC10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C64H63N7O/c1-5-9-17-44-25-33-48(34-26-44)59-65-60(49-35-27-45(28-36-49)18-10-6-2)68-63(67-59)52-41-53(43-54(42-52)71-55-21-13-15-23-57(55)72-58-24-16-14-22-56(58)71)64-69-61(50-37-29-46(30-38-50)19-11-7-3)66-62(70-64)51-39-31-47(32-40-51)20-12-8-4/h13-16,21-43H,5-12,17-20H2,1-4H3
InChIKeyVOVLYCZSHITLMG-UHFFFAOYSA-N
MW946.26 g/mol
LogP17.00
Rot. Bonds19

About 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (PubChem CID 58251243) has the molecular formula C64H63N7O and a molecular weight of 946.26 g/mol. Its IUPAC name is 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
PubChem CID58251243
Molecular FormulaC64H63N7O
Molecular Weight946.26 g/mol
Exact Mass945.51
IUPAC Name10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C64H63N7O/c1-5-9-17-44-25-33-48(34-26-44)59-65-60(49-35-27-45(28-36-49)18-10-6-2)68-63(67-59)52-41-53(43-54(42-52)71-55-21-13-15-23-57(55)72-58-24-16-14-22-56(58)71)64-69-61(50-37-29-46(30-38-50)19-11-7-3)66-62(70-64)51-39-31-47(32-40-51)20-12-8-4/h13-16,21-43H,5-12,17-20H2,1-4H3
InChIKeyVOVLYCZSHITLMG-UHFFFAOYSA-N
XLogP17.00
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.26
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (CID 58251243) is 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1.
What is the InChIKey of 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The InChIKey is VOVLYCZSHITLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N7O/c1-5-9-17-44-25-33-48(34-26-44)59-65-60(49-35-27-45(28-36-49)18-10-6-2)68-63(67-59)52-41-53(43-54(42-52)71-55-21-13-15-23-57(55)72-58-24-16-14-22-56(58)71)64-69-61(50-37-29-46(30-38-50)19-11-7-3)66-62(70-64)51-39-31-47(32-40-51)20-12-8-4/h13-16,21-43H,5-12,17-20H2,1-4H3.
What are the key properties of 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine has a molecular weight of 946.26 g/mol, XLogP of 17.00, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 58251243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).