12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C22H17BrN2O — CID 16761488

IUPAC12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H17BrN2O/c23-14-8-6-13(7-9-14)20-21-15-3-2-12-24-16(15)10-11-18(21)25-17-4-1-5-19(26)22(17)20/h2-3,6-12,20,25H,1,4-5H2
InChIKeyLFOKAOMWLKUCCW-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.56
Rot. Bonds1

About 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 16761488) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID16761488
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C22H17BrN2O/c23-14-8-6-13(7-9-14)20-21-15-3-2-12-24-16(15)10-11-18(21)25-17-4-1-5-19(26)22(17)20/h2-3,6-12,20,25H,1,4-5H2
InChIKeyLFOKAOMWLKUCCW-UHFFFAOYSA-N
XLogP5.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 16761488) is 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is O=C1CCCC2=C1C(c1ccc(Br)cc1)c1c(ccc3ncccc13)N2.
What is the InChIKey of 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is LFOKAOMWLKUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O/c23-14-8-6-13(7-9-14)20-21-15-3-2-12-24-16(15)10-11-18(21)25-17-4-1-5-19(26)22(17)20/h2-3,6-12,20,25H,1,4-5H2.
What are the key properties of 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 405.30 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 16761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).