benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride

C123H98Br2FN5O12 — CID 159806347

IUPACbenzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride
SMILESBrc1ccc2ccccc2c1.Brc1ccccn1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1ccccn1.F.O=C1c2ccccc2C(=O)c2ncccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ncccc21.[H][2H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ncccc34)ccc2c1
InChIInChI=1S/C33H23NO2.C33H21N.C14H11NO3.C13H7NO2.C10H7Br.C10H10O4.C5H4BrN.C4H8O.CH4.FH.H2/c35-32(26-17-15-22-8-1-3-10-24(22)20-26)28-12-5-6-13-29(28)33(36,31-30(32)14-7-19-34-31)27-18-16-23-9-2-4-11-25(23)21-27;1-3-10-24-20-26(17-15-22(24)8-1)31-28-12-5-6-13-29(28)32(33-30(31)14-7-19-34-33)27-18-16-23-9-2-4-11-25(23)21-27;1-18-14(17)11-7-3-2-6-10(11)13(16)12-8-4-5-9-15-12;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;6-5-3-1-2-4-7-5;1-2-4-5-3-1;;;/h1-21,35-36H;1-21H;2-9H,1H3;1-7H;1-7H;3-6H,1-2H3;1-4H;1-4H2;1H4;2*1H/i;;;;;;;;;;1+1
InChIKeyNKLGORBTWOUZNW-PSZXADNCSA-N
MW2017.97 g/mol
LogP27.79
Rot. Bonds9

About benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride

benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride (PubChem CID 159806347) has the molecular formula C123H98Br2FN5O12 and a molecular weight of 2017.97 g/mol. Its IUPAC name is benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride.

Molecular Properties

Compound Namebenzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride
PubChem CID159806347
Molecular FormulaC123H98Br2FN5O12
Molecular Weight2017.97 g/mol
Exact Mass2014.56
IUPAC Namebenzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride
SMILESBrc1ccc2ccccc2c1.Brc1ccccn1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1ccccn1.F.O=C1c2ccccc2C(=O)c2ncccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ncccc21.[H][2H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ncccc34)ccc2c1
InChIInChI=1S/C33H23NO2.C33H21N.C14H11NO3.C13H7NO2.C10H7Br.C10H10O4.C5H4BrN.C4H8O.CH4.FH.H2/c35-32(26-17-15-22-8-1-3-10-24(22)20-26)28-12-5-6-13-29(28)33(36,31-30(32)14-7-19-34-31)27-18-16-23-9-2-4-11-25(23)21-27;1-3-10-24-20-26(17-15-22(24)8-1)31-28-12-5-6-13-29(28)32(33-30(31)14-7-19-34-33)27-18-16-23-9-2-4-11-25(23)21-27;1-18-14(17)11-7-3-2-6-10(11)13(16)12-8-4-5-9-15-12;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;6-5-3-1-2-4-7-5;1-2-4-5-3-1;;;/h1-21,35-36H;1-21H;2-9H,1H3;1-7H;1-7H;3-6H,1-2H3;1-4H;1-4H2;1H4;2*1H/i;;;;;;;;;;1+1
InChIKeyNKLGORBTWOUZNW-PSZXADNCSA-N
XLogP27.79
TPSA244.25 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.97
LogP ≤ 527.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Benzo[j]phenanthridine-7,12-dione;2-bromonaphthalene;3-bromoquinoline;dimethyl benzene-1,2-dicarboxylate;7,12-dinaphthalen-2-ylbenzo[j]phenanthridine;7,12-dinaphthalen-2-ylbenzo[j]phenanthridine-7,12-diol;methane;methyl 2-(quinoline-3-carbonyl)benzoate;molecular hydrogen;oxolane;hydroiodide
CID 159890502

Frequently Asked Questions

What is the IUPAC name of benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride?
The IUPAC name of benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride (CID 159806347) is benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride.
What is the SMILES notation for benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride?
The canonical SMILES for benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride is Brc1ccc2ccccc2c1.Brc1ccccn1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1ccccn1.F.O=C1c2ccccc2C(=O)c2ncccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ncccc21.[H][2H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ncccc34)ccc2c1.
What is the InChIKey of benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride?
The InChIKey is NKLGORBTWOUZNW-PSZXADNCSA-N. The full InChI is InChI=1S/C33H23NO2.C33H21N.C14H11NO3.C13H7NO2.C10H7Br.C10H10O4.C5H4BrN.C4H8O.CH4.FH.H2/c35-32(26-17-15-22-8-1-3-10-24(22)20-26)28-12-5-6-13-29(28)33(36,31-30(32)14-7-19-34-31)27-18-16-23-9-2-4-11-25(23)21-27;1-3-10-24-20-26(17-15-22(24)8-1)31-28-12-5-6-13-29(28)32(33-30(31)14-7-19-34-33)27-18-16-23-9-2-4-11-25(23)21-27;1-18-14(17)11-7-3-2-6-10(11)13(16)12-8-4-5-9-15-12;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;6-5-3-1-2-4-7-5;1-2-4-5-3-1;;;/h1-21,35-36H;1-21H;2-9H,1H3;1-7H;1-7H;3-6H,1-2H3;1-4H;1-4H2;1H4;2*1H/i;;;;;;;;;;1+1.
What are the key properties of benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride?
benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride has a molecular weight of 2017.97 g/mol, XLogP of 27.79, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[g]quinoline-5,10-dione;2-bromonaphthalene;2-bromopyridine;deuterium monohydride;dimethyl benzene-1,2-dicarboxylate;5,10-dinaphthalen-2-ylbenzo[g]quinoline;5,10-dinaphthalen-2-ylbenzo[g]quinoline-5,10-diol;methane;methyl 2-(pyridine-2-carbonyl)benzoate;oxolane;hydrofluoride is sourced from PubChem (CID 159806347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).