2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

C32H25BrClNOS — CID 174594064

IUPAC2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.Clc1c(Br)cccc1OC1C=CC2=C(CCc3c2ccc2ccccc32)C1
InChIInChI=1S/C24H18BrClO.C8H7NS/c25-22-6-3-7-23(24(22)26)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-11,13,17H,9,12,14H2;2-6H,1H2
InChIKeyYJUYXHFWLPTHII-UHFFFAOYSA-N
MW586.98 g/mol
LogP9.71
Rot. Bonds2

About 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (PubChem CID 174594064) has the molecular formula C32H25BrClNOS and a molecular weight of 586.98 g/mol. Its IUPAC name is 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
PubChem CID174594064
Molecular FormulaC32H25BrClNOS
Molecular Weight586.98 g/mol
Exact Mass585.05
IUPAC Name2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.Clc1c(Br)cccc1OC1C=CC2=C(CCc3c2ccc2ccccc32)C1
InChIInChI=1S/C24H18BrClO.C8H7NS/c25-22-6-3-7-23(24(22)26)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-11,13,17H,9,12,14H2;2-6H,1H2
InChIKeyYJUYXHFWLPTHII-UHFFFAOYSA-N
XLogP9.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.98
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The IUPAC name of 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (CID 174594064) is 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.
What is the SMILES notation for 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The canonical SMILES for 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is C1=Cc2sccc2CC=N1.Clc1c(Br)cccc1OC1C=CC2=C(CCc3c2ccc2ccccc32)C1.
What is the InChIKey of 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The InChIKey is YJUYXHFWLPTHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClO.C8H7NS/c25-22-6-3-7-23(24(22)26)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-11,13,17H,9,12,14H2;2-6H,1H2.
What are the key properties of 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine has a molecular weight of 586.98 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is sourced from PubChem (CID 174594064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).