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

C50H33N5O — CID 58251272

IUPAC10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C50H33N5O/c1-5-17-34(18-6-1)41-32-42(35-19-7-2-8-20-35)52-49(51-41)38-29-39(31-40(30-38)55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)50-53-43(36-21-9-3-10-22-36)33-44(54-50)37-23-11-4-12-24-37/h1-33H
InChIKeyBBKLDJJEKSSRRP-UHFFFAOYSA-N
MW719.85 g/mol
LogP12.84
Rot. Bonds7

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

10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine (PubChem CID 58251272) has the molecular formula C50H33N5O and a molecular weight of 719.85 g/mol. Its IUPAC name is 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine
PubChem CID58251272
Molecular FormulaC50H33N5O
Molecular Weight719.85 g/mol
Exact Mass719.27
IUPAC Name10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1
InChIInChI=1S/C50H33N5O/c1-5-17-34(18-6-1)41-32-42(35-19-7-2-8-20-35)52-49(51-41)38-29-39(31-40(30-38)55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)50-53-43(36-21-9-3-10-22-36)33-44(54-50)37-23-11-4-12-24-37/h1-33H
InChIKeyBBKLDJJEKSSRRP-UHFFFAOYSA-N
XLogP12.84
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 512.84
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-diphenylpyrimidin-2-yl)phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine (CID 58251272) is 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(N4c5ccccc5Oc5ccccc54)c3)n2)cc1.
What is the InChIKey of 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine?
The InChIKey is BBKLDJJEKSSRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5O/c1-5-17-34(18-6-1)41-32-42(35-19-7-2-8-20-35)52-49(51-41)38-29-39(31-40(30-38)55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)50-53-43(36-21-9-3-10-22-36)33-44(54-50)37-23-11-4-12-24-37/h1-33H.
What are the key properties of 10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine?
10-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine has a molecular weight of 719.85 g/mol, XLogP of 12.84, 7 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-diphenylpyrimidin-2-yl)phenyl]phenoxazine is sourced from PubChem (CID 58251272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).