4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine

C39H43F3N2O2 — CID 134421919

IUPAC4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
SMILESCC(C)c1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F
InChIInChI=1S/C39H43F3N2O2/c1-22(2)26-11-14-35-33(16-26)43(31-12-9-27(23(3)4)18-36(31)45-35)20-30-15-29(25(7)8)17-34-38(30)46-37-19-28(24(5)6)10-13-32(37)44(34)21-39(40,41)42/h9-19,22-25H,20-21H2,1-8H3
InChIKeyVDSFEYDYPKVWMR-UHFFFAOYSA-N
MW628.78 g/mol
LogP12.43
Rot. Bonds7

About 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine

4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine (PubChem CID 134421919) has the molecular formula C39H43F3N2O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine.

Molecular Properties

Compound Name4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
PubChem CID134421919
Molecular FormulaC39H43F3N2O2
Molecular Weight628.78 g/mol
Exact Mass628.33
IUPAC Name4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
SMILESCC(C)c1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F
InChIInChI=1S/C39H43F3N2O2/c1-22(2)26-11-14-35-33(16-26)43(31-12-9-27(23(3)4)18-36(31)45-35)20-30-15-29(25(7)8)17-34-38(30)46-37-19-28(24(5)6)10-13-32(37)44(34)21-39(40,41)42/h9-19,22-25H,20-21H2,1-8H3
InChIKeyVDSFEYDYPKVWMR-UHFFFAOYSA-N
XLogP12.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 130391940
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(+)-R-11-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butoxy)-N-propylnoraporphine
CID 53321194
11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
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CID 130392115
1-(3-(Biphenyl-4-yl)-3-(4-(trifluoromethyl)phenoxy)propyl)-4-(2-methoxyphenyl)piperazine
CID 10674136
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CID 166635779
4-Ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
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CID 24767843
N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine
CID 24767863

Frequently Asked Questions

What is the IUPAC name of 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The IUPAC name of 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine (CID 134421919) is 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine.
What is the SMILES notation for 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The canonical SMILES for 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine is CC(C)c1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F.
What is the InChIKey of 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The InChIKey is VDSFEYDYPKVWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N2O2/c1-22(2)26-11-14-35-33(16-26)43(31-12-9-27(23(3)4)18-36(31)45-35)20-30-15-29(25(7)8)17-34-38(30)46-37-19-28(24(5)6)10-13-32(37)44(34)21-39(40,41)42/h9-19,22-25H,20-21H2,1-8H3.
What are the key properties of 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine has a molecular weight of 628.78 g/mol, XLogP of 12.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,7-di(propan-2-yl)phenoxazin-10-yl]methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine is sourced from PubChem (CID 134421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).