3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine

C78H84BrN3O6 — CID 157069986

IUPAC3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine
SMILESCCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)Oc4ccccc4N5c4ccc(OCC(CC)CCCC)cc4)ccc32)cc1.CCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(Br)ccc32)cc1
InChIInChI=1S/C52H56N2O4.C26H28BrNO2/c1-5-9-15-37(7-3)35-55-43-27-23-41(24-28-43)53-45-17-11-13-19-49(45)57-51-33-39(21-31-47(51)53)40-22-32-48-52(34-40)58-50-20-14-12-18-46(50)54(48)42-25-29-44(30-26-42)56-36-38(8-4)16-10-6-2;1-3-5-8-19(4-2)18-29-22-14-12-21(13-15-22)28-23-9-6-7-10-25(23)30-26-17-20(27)11-16-24(26)28/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3;6-7,9-17,19H,3-5,8,18H2,1-2H3
InChIKeyACHUVKZYNIFUOO-UHFFFAOYSA-N
MW1239.45 g/mol
LogP24.31
Rot. Bonds25

About 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine

3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine (PubChem CID 157069986) has the molecular formula C78H84BrN3O6 and a molecular weight of 1239.45 g/mol. Its IUPAC name is 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine.

Molecular Properties

Compound Name3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine
PubChem CID157069986
Molecular FormulaC78H84BrN3O6
Molecular Weight1239.45 g/mol
Exact Mass1237.55
IUPAC Name3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine
SMILESCCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)Oc4ccccc4N5c4ccc(OCC(CC)CCCC)cc4)ccc32)cc1.CCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(Br)ccc32)cc1
InChIInChI=1S/C52H56N2O4.C26H28BrNO2/c1-5-9-15-37(7-3)35-55-43-27-23-41(24-28-43)53-45-17-11-13-19-49(45)57-51-33-39(21-31-47(51)53)40-22-32-48-52(34-40)58-50-20-14-12-18-46(50)54(48)42-25-29-44(30-26-42)56-36-38(8-4)16-10-6-2;1-3-5-8-19(4-2)18-29-22-14-12-21(13-15-22)28-23-9-6-7-10-25(23)30-26-17-20(27)11-16-24(26)28/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3;6-7,9-17,19H,3-5,8,18H2,1-2H3
InChIKeyACHUVKZYNIFUOO-UHFFFAOYSA-N
XLogP24.31
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.45
LogP ≤ 524.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
10-(4-octoxyphenyl)phenoxazine
CID 58274116
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine
CID 58676162
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
CID 101486992
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine?
The IUPAC name of 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine (CID 157069986) is 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine.
What is the SMILES notation for 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine?
The canonical SMILES for 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine is CCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)Oc4ccccc4N5c4ccc(OCC(CC)CCCC)cc4)ccc32)cc1.CCCCC(CC)COc1ccc(N2c3ccccc3Oc3cc(Br)ccc32)cc1.
What is the InChIKey of 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine?
The InChIKey is ACHUVKZYNIFUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O4.C26H28BrNO2/c1-5-9-15-37(7-3)35-55-43-27-23-41(24-28-43)53-45-17-11-13-19-49(45)57-51-33-39(21-31-47(51)53)40-22-32-48-52(34-40)58-50-20-14-12-18-46(50)54(48)42-25-29-44(30-26-42)56-36-38(8-4)16-10-6-2;1-3-5-8-19(4-2)18-29-22-14-12-21(13-15-22)28-23-9-6-7-10-25(23)30-26-17-20(27)11-16-24(26)28/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3;6-7,9-17,19H,3-5,8,18H2,1-2H3.
What are the key properties of 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine?
3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine has a molecular weight of 1239.45 g/mol, XLogP of 24.31, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10-[4-(2-ethylhexoxy)phenyl]phenoxazine;10-[4-(2-ethylhexoxy)phenyl]-3-[10-[4-(2-ethylhexoxy)phenyl]phenoxazin-3-yl]phenoxazine is sourced from PubChem (CID 157069986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).