10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine

C46H29N9O — CID 58251210

IUPAC10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine
SMILESc1cnc(-c2cc(-c3cc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ncccn3)c2)nc1
InChIInChI=1S/C46H29N9O/c1-3-11-41-39(9-1)55(40-10-2-4-12-42(40)56-41)38-28-32(30-22-34(43-47-13-5-14-48-43)26-35(23-30)44-49-15-6-16-50-44)21-33(29-38)31-24-36(45-51-17-7-18-52-45)27-37(25-31)46-53-19-8-20-54-46/h1-29H
InChIKeyXHCLNHGSNGPCEA-UHFFFAOYSA-N
MW723.80 g/mol
LogP10.42
Rot. Bonds7

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

10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine (PubChem CID 58251210) has the molecular formula C46H29N9O and a molecular weight of 723.80 g/mol. Its IUPAC name is 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine
PubChem CID58251210
Molecular FormulaC46H29N9O
Molecular Weight723.80 g/mol
Exact Mass723.25
IUPAC Name10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine
SMILESc1cnc(-c2cc(-c3cc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ncccn3)c2)nc1
InChIInChI=1S/C46H29N9O/c1-3-11-41-39(9-1)55(40-10-2-4-12-42(40)56-41)38-28-32(30-22-34(43-47-13-5-14-48-43)26-35(23-30)44-49-15-6-16-50-44)21-33(29-38)31-24-36(45-51-17-7-18-52-45)27-37(25-31)46-53-19-8-20-54-46/h1-29H
InChIKeyXHCLNHGSNGPCEA-UHFFFAOYSA-N
XLogP10.42
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.80
LogP ≤ 510.42
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-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine (CID 58251210) is 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine is c1cnc(-c2cc(-c3cc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc(N4c5ccccc5Oc5ccccc54)c3)cc(-c3ncccn3)c2)nc1.
What is the InChIKey of 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine?
The InChIKey is XHCLNHGSNGPCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N9O/c1-3-11-41-39(9-1)55(40-10-2-4-12-42(40)56-41)38-28-32(30-22-34(43-47-13-5-14-48-43)26-35(23-30)44-49-15-6-16-50-44)21-33(29-38)31-24-36(45-51-17-7-18-52-45)27-37(25-31)46-53-19-8-20-54-46/h1-29H.
What are the key properties of 10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine?
10-[3,5-bis[3,5-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine has a molecular weight of 723.80 g/mol, XLogP of 10.42, 7 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-di(pyrimidin-2-yl)phenyl]phenyl]phenoxazine is sourced from PubChem (CID 58251210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).