7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one

C25H24N2O — CID 78472638

IUPAC7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CCCC3=O)Nc3c2ccc2ncccc32)cc1
InChIInChI=1S/C25H24N2O/c1-15(2)16-8-10-17(11-9-16)23-19-12-13-20-18(5-4-14-26-20)25(19)27-21-6-3-7-22(28)24(21)23/h4-5,8-15,23,27H,3,6-7H2,1-2H3
InChIKeyLMIFYYJMGLFZBN-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.92
Rot. Bonds2

About 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one

7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one (PubChem CID 78472638) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one.

Molecular Properties

Compound Name7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
PubChem CID78472638
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CCCC3=O)Nc3c2ccc2ncccc32)cc1
InChIInChI=1S/C25H24N2O/c1-15(2)16-8-10-17(11-9-16)23-19-12-13-20-18(5-4-14-26-20)25(19)27-21-6-3-7-22(28)24(21)23/h4-5,8-15,23,27H,3,6-7H2,1-2H3
InChIKeyLMIFYYJMGLFZBN-UHFFFAOYSA-N
XLogP5.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one?
The IUPAC name of 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one (CID 78472638) is 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one.
What is the SMILES notation for 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one?
The canonical SMILES for 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one is CC(C)c1ccc(C2C3=C(CCCC3=O)Nc3c2ccc2ncccc32)cc1.
What is the InChIKey of 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one?
The InChIKey is LMIFYYJMGLFZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O/c1-15(2)16-8-10-17(11-9-16)23-19-12-13-20-18(5-4-14-26-20)25(19)27-21-6-3-7-22(28)24(21)23/h4-5,8-15,23,27H,3,6-7H2,1-2H3.
What are the key properties of 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one?
7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one has a molecular weight of 368.48 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-propan-2-ylphenyl)-9,10,11,12-tetrahydro-7H-benzo[b][1,7]phenanthrolin-8-one is sourced from PubChem (CID 78472638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).