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

C47H42N8O3 — CID 159628380

IUPACmethane;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
SMILESC.C.C.Cc1[nH]c2ccccc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Cc1[nH]c2ccccc2c1C=O.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C22H15N5.C12H6N2O2.C10H9NO.3CH4/c1-12-17(13-6-2-3-9-16(13)25-12)22-26-20-14-7-4-10-23-18(14)19-15(21(20)27-22)8-5-11-24-19;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-9(6-12)8-4-2-3-5-10(8)11-7;;;/h2-11,25H,1H3,(H,26,27);1-6H;2-6,11H,1H3;3*1H4
InChIKeyMOUHWCSMSOESMU-UHFFFAOYSA-N
MW766.91 g/mol
LogP10.84
Rot. Bonds2

About 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

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 (PubChem CID 159628380) has the molecular formula C47H42N8O3 and a molecular weight of 766.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159628380
Molecular FormulaC47H42N8O3
Molecular Weight766.91 g/mol
Exact Mass766.34
IUPAC Namemethane;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
SMILESC.C.C.Cc1[nH]c2ccccc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Cc1[nH]c2ccccc2c1C=O.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C22H15N5.C12H6N2O2.C10H9NO.3CH4/c1-12-17(13-6-2-3-9-16(13)25-12)22-26-20-14-7-4-10-23-18(14)19-15(21(20)27-22)8-5-11-24-19;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-9(6-12)8-4-2-3-5-10(8)11-7;;;/h2-11,25H,1H3,(H,26,27);1-6H;2-6,11H,1H3;3*1H4
InChIKeyMOUHWCSMSOESMU-UHFFFAOYSA-N
XLogP10.84
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
CID 86297686
2-chloro-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethyl-1H-indole-5-sulfonamide
CID 12001730
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
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
7-methylbenzo[b][1,10]phenanthroline-5,6-dione
CID 176653841
bis(europium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexaacetate
CID 139203985
2-(5-ethenyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 89277515
2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methoxyphenol
CID 135589912
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.Cc1[nH]c2ccccc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1.Cc1[nH]c2ccccc2c1C=O.O=C1C(=O)c2cccnc2-c2ncccc21.
What is the InChIKey of 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?
The InChIKey is MOUHWCSMSOESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5.C12H6N2O2.C10H9NO.3CH4/c1-12-17(13-6-2-3-9-16(13)25-12)22-26-20-14-7-4-10-23-18(14)19-15(21(20)27-22)8-5-11-24-19;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-7-9(6-12)8-4-2-3-5-10(8)11-7;;;/h2-11,25H,1H3,(H,26,27);1-6H;2-6,11H,1H3;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 766.91 g/mol, XLogP of 10.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).