9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

C32H26BrNS — CID 174286405

IUPAC9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESBrc1ccc2ccc3c(c2c1)CCC1=C3C=CC(c2ccccc2)C1.C1=Cc2sccc2CC=N1
InChIInChI=1S/C24H19Br.C8H7NS/c25-20-10-6-17-7-12-22-21-11-8-18(16-4-2-1-3-5-16)14-19(21)9-13-23(22)24(17)15-20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-12,15,18H,9,13-14H2;2-6H,1H2
InChIKeyQMXZGSVLTDVKJK-UHFFFAOYSA-N
MW536.54 g/mol
LogP9.39
Rot. Bonds1

About 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (PubChem CID 174286405) has the molecular formula C32H26BrNS and a molecular weight of 536.54 g/mol. Its IUPAC name is 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
PubChem CID174286405
Molecular FormulaC32H26BrNS
Molecular Weight536.54 g/mol
Exact Mass535.10
IUPAC Name9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESBrc1ccc2ccc3c(c2c1)CCC1=C3C=CC(c2ccccc2)C1.C1=Cc2sccc2CC=N1
InChIInChI=1S/C24H19Br.C8H7NS/c25-20-10-6-17-7-12-22-21-11-8-18(16-4-2-1-3-5-16)14-19(21)9-13-23(22)24(17)15-20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-12,15,18H,9,13-14H2;2-6H,1H2
InChIKeyQMXZGSVLTDVKJK-UHFFFAOYSA-N
XLogP9.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The IUPAC name of 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (CID 174286405) is 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.
What is the SMILES notation for 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The canonical SMILES for 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is Brc1ccc2ccc3c(c2c1)CCC1=C3C=CC(c2ccccc2)C1.C1=Cc2sccc2CC=N1.
What is the InChIKey of 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The InChIKey is QMXZGSVLTDVKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br.C8H7NS/c25-20-10-6-17-7-12-22-21-11-8-18(16-4-2-1-3-5-16)14-19(21)9-13-23(22)24(17)15-20;1-4-9-5-2-8-7(1)3-6-10-8/h1-8,10-12,15,18H,9,13-14H2;2-6H,1H2.
What are the key properties of 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine has a molecular weight of 536.54 g/mol, XLogP of 9.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is sourced from PubChem (CID 174286405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).