10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine

C66H65N5O — CID 58251223

IUPAC10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3ccc(CCCC)nc3)cc(-c3cc(-c4cc(-c5ccc(CCCC)nc5)cc(-c5ccc(CCCC)nc5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)c2)cn1
InChIInChI=1S/C66H65N5O/c1-5-9-17-58-29-25-46(42-67-58)50-33-51(47-26-30-59(68-43-47)18-10-6-2)36-54(35-50)56-39-57(41-62(40-56)71-63-21-13-15-23-65(63)72-66-24-16-14-22-64(66)71)55-37-52(48-27-31-60(69-44-48)19-11-7-3)34-53(38-55)49-28-32-61(70-45-49)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3
InChIKeyQPBRXHYARJOBKG-UHFFFAOYSA-N
MW944.28 g/mol
LogP18.21
Rot. Bonds19

About 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine

10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine (PubChem CID 58251223) has the molecular formula C66H65N5O and a molecular weight of 944.28 g/mol. Its IUPAC name is 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine
PubChem CID58251223
Molecular FormulaC66H65N5O
Molecular Weight944.28 g/mol
Exact Mass943.52
IUPAC Name10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3ccc(CCCC)nc3)cc(-c3cc(-c4cc(-c5ccc(CCCC)nc5)cc(-c5ccc(CCCC)nc5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)c2)cn1
InChIInChI=1S/C66H65N5O/c1-5-9-17-58-29-25-46(42-67-58)50-33-51(47-26-30-59(68-43-47)18-10-6-2)36-54(35-50)56-39-57(41-62(40-56)71-63-21-13-15-23-65(63)72-66-24-16-14-22-64(66)71)55-37-52(48-27-31-60(69-44-48)19-11-7-3)34-53(38-55)49-28-32-61(70-45-49)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3
InChIKeyQPBRXHYARJOBKG-UHFFFAOYSA-N
XLogP18.21
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.28
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine (CID 58251223) is 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine is CCCCc1ccc(-c2cc(-c3ccc(CCCC)nc3)cc(-c3cc(-c4cc(-c5ccc(CCCC)nc5)cc(-c5ccc(CCCC)nc5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)c2)cn1.
What is the InChIKey of 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine?
The InChIKey is QPBRXHYARJOBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H65N5O/c1-5-9-17-58-29-25-46(42-67-58)50-33-51(47-26-30-59(68-43-47)18-10-6-2)36-54(35-50)56-39-57(41-62(40-56)71-63-21-13-15-23-65(63)72-66-24-16-14-22-64(66)71)55-37-52(48-27-31-60(69-44-48)19-11-7-3)34-53(38-55)49-28-32-61(70-45-49)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3.
What are the key properties of 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine?
10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine has a molecular weight of 944.28 g/mol, XLogP of 18.21, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis[3,5-bis(6-butyl-3-pyridinyl)phenyl]phenyl]phenoxazine is sourced from PubChem (CID 58251223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).