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

C66H65N5O — CID 58251207

IUPAC10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)cc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C66H65N5O/c1-5-9-17-46-25-33-50(34-26-46)57-44-58(51-35-27-47(28-36-51)18-10-6-2)68-65(67-57)54-41-55(43-56(42-54)71-61-21-13-15-23-63(61)72-64-24-16-14-22-62(64)71)66-69-59(52-37-29-48(30-38-52)19-11-7-3)45-60(70-66)53-39-31-49(32-40-53)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3
InChIKeyZENXNVPIPUPBTD-UHFFFAOYSA-N
MW944.28 g/mol
LogP18.21
Rot. Bonds19

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

10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine (PubChem CID 58251207) has the molecular formula C66H65N5O and a molecular weight of 944.28 g/mol. Its IUPAC name is 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
PubChem CID58251207
Molecular FormulaC66H65N5O
Molecular Weight944.28 g/mol
Exact Mass943.52
IUPAC Name10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
SMILESCCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)cc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C66H65N5O/c1-5-9-17-46-25-33-50(34-26-46)57-44-58(51-35-27-47(28-36-51)18-10-6-2)68-65(67-57)54-41-55(43-56(42-54)71-61-21-13-15-23-63(61)72-64-24-16-14-22-62(64)71)66-69-59(52-37-29-48(30-38-52)19-11-7-3)45-60(70-66)53-39-31-49(32-40-53)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3
InChIKeyZENXNVPIPUPBTD-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[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine (CID 58251207) is 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine is CCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3cc(-c4nc(-c5ccc(CCCC)cc5)cc(-c5ccc(CCCC)cc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1.
What is the InChIKey of 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine?
The InChIKey is ZENXNVPIPUPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H65N5O/c1-5-9-17-46-25-33-50(34-26-46)57-44-58(51-35-27-47(28-36-51)18-10-6-2)68-65(67-57)54-41-55(43-56(42-54)71-61-21-13-15-23-63(61)72-64-24-16-14-22-62(64)71)66-69-59(52-37-29-48(30-38-52)19-11-7-3)45-60(70-66)53-39-31-49(32-40-53)20-12-8-4/h13-16,21-45H,5-12,17-20H2,1-4H3.
What are the key properties of 10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine?
10-[3,5-bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]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[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 58251207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).