3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione

C52H43N7O5 — CID 158147687

IUPAC3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione
SMILESC.CC(C)c1ccc2[nH]c(=O)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1.CC(C)c1ccc2c(c1)C=C(C=O)C(=O)C2.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C25H19N5O.C14H14O2.C12H6N2O2.CH4/c1-13(2)14-7-8-19-15(11-14)12-18(25(31)28-19)24-29-22-16-5-3-9-26-20(16)21-17(23(22)30-24)6-4-10-27-21;1-9(2)10-3-4-11-7-14(16)13(8-15)6-12(11)5-10;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3-13H,1-2H3,(H,28,31)(H,29,30);3-6,8-9H,7H2,1-2H3;1-6H;1H4
InChIKeyFUSGGAGAVGNVBC-UHFFFAOYSA-N
MW845.96 g/mol
LogP9.97
Rot. Bonds4

About 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione

3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione (PubChem CID 158147687) has the molecular formula C52H43N7O5 and a molecular weight of 845.96 g/mol. Its IUPAC name is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione
PubChem CID158147687
Molecular FormulaC52H43N7O5
Molecular Weight845.96 g/mol
Exact Mass845.33
IUPAC Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione
SMILESC.CC(C)c1ccc2[nH]c(=O)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1.CC(C)c1ccc2c(c1)C=C(C=O)C(=O)C2.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C25H19N5O.C14H14O2.C12H6N2O2.CH4/c1-13(2)14-7-8-19-15(11-14)12-18(25(31)28-19)24-29-22-16-5-3-9-26-20(16)21-17(23(22)30-24)6-4-10-27-21;1-9(2)10-3-4-11-7-14(16)13(8-15)6-12(11)5-10;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3-13H,1-2H3,(H,28,31)(H,29,30);3-6,8-9H,7H2,1-2H3;1-6H;1H4
InChIKeyFUSGGAGAVGNVBC-UHFFFAOYSA-N
XLogP9.97
TPSA181.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.96
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
CID 86297686
methane;2-methyl-1H-indole-3-carbaldehyde;2-(2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;1,10-phenanthroline-5,6-dione
CID 159628380
2-(2,6-dimethoxy-1,2-dihydroquinolin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;6-ethyl-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-1H-quinolin-2-one;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1,2-dihydroquinolin-2-ol;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one
CID 160715399
2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline
CID 175822709
2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 166691371
2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methoxyphenol
CID 135589912
bis(3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-2,3-dihydrochromen-4-one);6-methyl-4-oxo-2,3-dihydrochromene-3-carbaldehyde;1,10-phenanthroline;1,10-phenanthroline-5,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium
CID 158334015
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-propan-2-yl-1H-indol-5-amine
CID 91438525
2-(3,5-difluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 102048569
N-[2-(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)ethyl]pyridine-2-carboxamide
CID 110662860
2-(5-ethenyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 89277515
bis(5,6-dihydro-1,10-phenanthroline);1,8-dihydroxy-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracene-9,10-dione;ruthenium;dihexafluorophosphate
CID 25027680

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione?
The IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione (CID 158147687) is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione?
The canonical SMILES for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione is C.CC(C)c1ccc2[nH]c(=O)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1.CC(C)c1ccc2c(c1)C=C(C=O)C(=O)C2.O=C1C(=O)c2cccnc2-c2ncccc21.
What is the InChIKey of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione?
The InChIKey is FUSGGAGAVGNVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O.C14H14O2.C12H6N2O2.CH4/c1-13(2)14-7-8-19-15(11-14)12-18(25(31)28-19)24-29-22-16-5-3-9-26-20(16)21-17(23(22)30-24)6-4-10-27-21;1-9(2)10-3-4-11-7-14(16)13(8-15)6-12(11)5-10;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3-13H,1-2H3,(H,28,31)(H,29,30);3-6,8-9H,7H2,1-2H3;1-6H;1H4.
What are the key properties of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione?
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione has a molecular weight of 845.96 g/mol, XLogP of 9.97, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;methane;3-oxo-7-propan-2-yl-4H-naphthalene-2-carbaldehyde;1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 158147687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).