7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C32H45NO4S2 — CID 174193607

IUPAC7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)(C)OCCC(C)(C)Oc1cc(OC(C)(C)CCOC(C)(C)C)cc(-n2c3ccsc3c3sccc32)c1
InChIInChI=1S/C32H45NO4S2/c1-29(2,3)34-15-13-31(7,8)36-23-19-22(33-25-11-17-38-27(25)28-26(33)12-18-39-28)20-24(21-23)37-32(9,10)14-16-35-30(4,5)6/h11-12,17-21H,13-16H2,1-10H3
InChIKeyGWVZCRKWCKBGIV-UHFFFAOYSA-N
MW571.85 g/mol
LogP9.63
Rot. Bonds11

About 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 174193607) has the molecular formula C32H45NO4S2 and a molecular weight of 571.85 g/mol. Its IUPAC name is 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID174193607
Molecular FormulaC32H45NO4S2
Molecular Weight571.85 g/mol
Exact Mass571.28
IUPAC Name7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)(C)OCCC(C)(C)Oc1cc(OC(C)(C)CCOC(C)(C)C)cc(-n2c3ccsc3c3sccc32)c1
InChIInChI=1S/C32H45NO4S2/c1-29(2,3)34-15-13-31(7,8)36-23-19-22(33-25-11-17-38-27(25)28-26(33)12-18-39-28)20-24(21-23)37-32(9,10)14-16-35-30(4,5)6/h11-12,17-21H,13-16H2,1-10H3
InChIKeyGWVZCRKWCKBGIV-UHFFFAOYSA-N
XLogP9.63
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 174193607) is 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CC(C)(C)OCCC(C)(C)Oc1cc(OC(C)(C)CCOC(C)(C)C)cc(-n2c3ccsc3c3sccc32)c1.
What is the InChIKey of 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is GWVZCRKWCKBGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4S2/c1-29(2,3)34-15-13-31(7,8)36-23-19-22(33-25-11-17-38-27(25)28-26(33)12-18-39-28)20-24(21-23)37-32(9,10)14-16-35-30(4,5)6/h11-12,17-21H,13-16H2,1-10H3.
What are the key properties of 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 571.85 g/mol, XLogP of 9.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 174193607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).