3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one

C70H46N4O5 — CID 142288177

IUPAC3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one
SMILESCC1(C)c2ccccc2C(=O)c2ccc(-c3cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)c3)cc21
InChIInChI=1S/C70H46N4O5/c1-70(2)51-18-4-3-17-49(51)69(75)50-34-31-43(39-52(50)70)44-37-47(73-57-23-9-15-29-65(57)78-67-41-45(32-35-59(67)73)71-53-19-5-11-25-61(53)76-62-26-12-6-20-54(62)71)40-48(38-44)74-58-24-10-16-30-66(58)79-68-42-46(33-36-60(68)74)72-55-21-7-13-27-63(55)77-64-28-14-8-22-56(64)72/h3-42H,1-2H3
InChIKeySVTMGUFJZBEGSR-UHFFFAOYSA-N
MW1023.16 g/mol
LogP19.53
Rot. Bonds5

About 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one

3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one (PubChem CID 142288177) has the molecular formula C70H46N4O5 and a molecular weight of 1023.16 g/mol. Its IUPAC name is 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one.

Molecular Properties

Compound Name3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one
PubChem CID142288177
Molecular FormulaC70H46N4O5
Molecular Weight1023.16 g/mol
Exact Mass1022.35
IUPAC Name3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one
SMILESCC1(C)c2ccccc2C(=O)c2ccc(-c3cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)c3)cc21
InChIInChI=1S/C70H46N4O5/c1-70(2)51-18-4-3-17-49(51)69(75)50-34-31-43(39-52(50)70)44-37-47(73-57-23-9-15-29-65(57)78-67-41-45(32-35-59(67)73)71-53-19-5-11-25-61(53)76-62-26-12-6-20-54(62)71)40-48(38-44)74-58-24-10-16-30-66(58)79-68-42-46(33-36-60(68)74)72-55-21-7-13-27-63(55)77-64-28-14-8-22-56(64)72/h3-42H,1-2H3
InChIKeySVTMGUFJZBEGSR-UHFFFAOYSA-N
XLogP19.53
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.16
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

10-[9-(9,9-dimethylfluoren-2-yl)-10-(3,5-dimethylphenyl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
CID 59220091
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
2,6-di(phenoxazin-10-yl)anthracene-9,10-dione
CID 144761593
10-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenoxazine
CID 145009575
10,10-dimethyl-3-[3-[9-phenyl-6-(10-phenylphenazin-5-yl)carbazol-3-yl]phenyl]anthracen-9-one
CID 142288659
10-[9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
CID 59220074
10-[9-(9,9-dimethylfluoren-2-yl)-10-(2-naphthalen-1-ylphenyl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
CID 59219822
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;9,9-dimethyl-10-(9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]acridine;10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
CID 159284639
N,N-bis[4-[4-(4-phenothiazin-10-ylphenyl)phenyl]phenyl]-4-phenylaniline;9,9-dimethyl-N,N-bis[4-[4-(4-phenoxazin-10-ylphenyl)phenyl]phenyl]fluoren-2-amine
CID 162159610
3-[4-[3,6-di(carbazol-9-yl)spiro[acridine-9,9'-fluorene]-10-yl]phenyl]-10,10-dimethylanthracen-9-one
CID 142288083
10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-naphthalen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122659751
10-[7-[10-(4-tert-butylphenyl)phenazin-5-yl]-9,9-dimethylfluoren-2-yl]phenoxazine
CID 168782831

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one?
The IUPAC name of 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one (CID 142288177) is 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one.
What is the SMILES notation for 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one?
The canonical SMILES for 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one is CC1(C)c2ccccc2C(=O)c2ccc(-c3cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)cc(N4c5ccccc5Oc5cc(N6c7ccccc7Oc7ccccc76)ccc54)c3)cc21.
What is the InChIKey of 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one?
The InChIKey is SVTMGUFJZBEGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N4O5/c1-70(2)51-18-4-3-17-49(51)69(75)50-34-31-43(39-52(50)70)44-37-47(73-57-23-9-15-29-65(57)78-67-41-45(32-35-59(67)73)71-53-19-5-11-25-61(53)76-62-26-12-6-20-54(62)71)40-48(38-44)74-58-24-10-16-30-66(58)79-68-42-46(33-36-60(68)74)72-55-21-7-13-27-63(55)77-64-28-14-8-22-56(64)72/h3-42H,1-2H3.
What are the key properties of 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one?
3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one has a molecular weight of 1023.16 g/mol, XLogP of 19.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(3-phenoxazin-10-ylphenoxazin-10-yl)phenyl]-10,10-dimethylanthracen-9-one is sourced from PubChem (CID 142288177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).