10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine

C62H61N9O — CID 58251250

IUPAC10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3cc(-c4cc(-c5ccc(CCCC)nn5)cc(-c5ccc(CCCC)nn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ccc(CCCC)nn3)c2)nn1
InChIInChI=1S/C62H61N9O/c1-5-9-17-50-25-29-55(67-63-50)46-34-42(35-47(38-46)56-30-26-51(64-68-56)18-10-6-2)44-33-45(41-54(40-44)71-59-21-13-15-23-61(59)72-62-24-16-14-22-60(62)71)43-36-48(57-31-27-52(65-69-57)19-11-7-3)39-49(37-43)58-32-28-53(66-70-58)20-12-8-4/h13-16,21-41H,5-12,17-20H2,1-4H3
InChIKeyXBTIBIPMBQIAGZ-UHFFFAOYSA-N
MW948.23 g/mol
LogP15.79
Rot. Bonds19

About 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine

10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine (PubChem CID 58251250) has the molecular formula C62H61N9O and a molecular weight of 948.23 g/mol. Its IUPAC name is 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine
PubChem CID58251250
Molecular FormulaC62H61N9O
Molecular Weight948.23 g/mol
Exact Mass947.50
IUPAC Name10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3cc(-c4cc(-c5ccc(CCCC)nn5)cc(-c5ccc(CCCC)nn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ccc(CCCC)nn3)c2)nn1
InChIInChI=1S/C62H61N9O/c1-5-9-17-50-25-29-55(67-63-50)46-34-42(35-47(38-46)56-30-26-51(64-68-56)18-10-6-2)44-33-45(41-54(40-44)71-59-21-13-15-23-61(59)72-62-24-16-14-22-60(62)71)43-36-48(57-31-27-52(65-69-57)19-11-7-3)39-49(37-43)58-32-28-53(66-70-58)20-12-8-4/h13-16,21-41H,5-12,17-20H2,1-4H3
InChIKeyXBTIBIPMBQIAGZ-UHFFFAOYSA-N
XLogP15.79
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.23
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine (CID 58251250) is 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine is CCCCc1ccc(-c2cc(-c3cc(-c4cc(-c5ccc(CCCC)nn5)cc(-c5ccc(CCCC)nn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ccc(CCCC)nn3)c2)nn1.
What is the InChIKey of 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine?
The InChIKey is XBTIBIPMBQIAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N9O/c1-5-9-17-50-25-29-55(67-63-50)46-34-42(35-47(38-46)56-30-26-51(64-68-56)18-10-6-2)44-33-45(41-54(40-44)71-59-21-13-15-23-61(59)72-62-24-16-14-22-60(62)71)43-36-48(57-31-27-52(65-69-57)19-11-7-3)39-49(37-43)58-32-28-53(66-70-58)20-12-8-4/h13-16,21-41H,5-12,17-20H2,1-4H3.
What are the key properties of 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine?
10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine has a molecular weight of 948.23 g/mol, XLogP of 15.79, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine is sourced from PubChem (CID 58251250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).