10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine

C51H34N4O3 — CID 129148181

IUPAC10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine
SMILESCC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)c3cc(N4c5ccccc5Oc5ccccc54)cc(-c4nc5ccccc5o4)c3c2)c2ccccc21
InChIInChI=1S/C51H34N4O3/c1-51(2)37-15-3-7-19-41(37)54(42-20-8-4-16-38(42)51)31-27-33-34(35(29-31)49-52-39-17-5-11-23-45(39)57-49)28-32(30-36(33)50-53-40-18-6-12-24-46(40)58-50)55-43-21-9-13-25-47(43)56-48-26-14-10-22-44(48)55/h3-30H,1-2H3
InChIKeyITHDVFUMQLUSNT-UHFFFAOYSA-N
MW750.86 g/mol
LogP14.14
Rot. Bonds4

About 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine

10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine (PubChem CID 129148181) has the molecular formula C51H34N4O3 and a molecular weight of 750.86 g/mol. Its IUPAC name is 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine.

Molecular Properties

Compound Name10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine
PubChem CID129148181
Molecular FormulaC51H34N4O3
Molecular Weight750.86 g/mol
Exact Mass750.26
IUPAC Name10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine
SMILESCC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)c3cc(N4c5ccccc5Oc5ccccc54)cc(-c4nc5ccccc5o4)c3c2)c2ccccc21
InChIInChI=1S/C51H34N4O3/c1-51(2)37-15-3-7-19-41(37)54(42-20-8-4-16-38(42)51)31-27-33-34(35(29-31)49-52-39-17-5-11-23-45(39)57-49)28-32(30-36(33)50-53-40-18-6-12-24-46(40)58-50)55-43-21-9-13-25-47(43)56-48-26-14-10-22-44(48)55/h3-30H,1-2H3
InChIKeyITHDVFUMQLUSNT-UHFFFAOYSA-N
XLogP14.14
TPSA67.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine?
The IUPAC name of 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine (CID 129148181) is 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine.
What is the SMILES notation for 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine?
The canonical SMILES for 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine is CC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)c3cc(N4c5ccccc5Oc5ccccc54)cc(-c4nc5ccccc5o4)c3c2)c2ccccc21.
What is the InChIKey of 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine?
The InChIKey is ITHDVFUMQLUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4O3/c1-51(2)37-15-3-7-19-41(37)54(42-20-8-4-16-38(42)51)31-27-33-34(35(29-31)49-52-39-17-5-11-23-45(39)57-49)28-32(30-36(33)50-53-40-18-6-12-24-46(40)58-50)55-43-21-9-13-25-47(43)56-48-26-14-10-22-44(48)55/h3-30H,1-2H3.
What are the key properties of 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine?
10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine has a molecular weight of 750.86 g/mol, XLogP of 14.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,8-bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine is sourced from PubChem (CID 129148181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).