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

C143H108Br2IN5O12 — CID 159890502

IUPACbenzo[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
SMILESBrc1ccc2ccccc2c1.Brc1cnc2ccccc2c1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1cnc2ccccc2c1.I.O=C1c2ccccc2C(=O)c2c1cnc1ccccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2c1cnc1ccccc21.[H][H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2c1
InChIInChI=1S/C37H25NO2.C37H23N.C18H13NO3.C17H9NO2.C10H7Br.C10H10O4.C9H6BrN.C4H8O.CH4.HI.H2/c39-36(28-19-17-24-9-1-3-11-26(24)21-28)31-14-6-7-15-32(31)37(40,29-20-18-25-10-2-4-12-27(25)22-29)35-30-13-5-8-16-34(30)38-23-33(35)36;1-3-11-26-21-28(19-17-24(26)9-1)35-30-13-5-6-14-31(30)36(29-20-18-25-10-2-4-12-27(25)22-29)37-32-15-7-8-16-34(32)38-23-33(35)37;1-22-18(21)15-8-4-3-7-14(15)17(20)13-10-12-6-2-5-9-16(12)19-11-13;19-16-10-5-1-2-6-11(10)17(20)15-12-7-3-4-8-14(12)18-9-13(15)16;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;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-4-5-3-1;;;/h1-23,39-40H;1-23H;2-11H,1H3;1-9H;1-7H;3-6H,1-2H3;1-6H;1-4H2;1H4;2*1H
InChIKeyKBTJOUXVPQXPAT-UHFFFAOYSA-N
MW2375.17 g/mol
LogP34.02
Rot. Bonds9

About 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

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 (PubChem CID 159890502) has the molecular formula C143H108Br2IN5O12 and a molecular weight of 2375.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzo[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
PubChem CID159890502
Molecular FormulaC143H108Br2IN5O12
Molecular Weight2375.17 g/mol
Exact Mass2371.54
IUPAC Namebenzo[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
SMILESBrc1ccc2ccccc2c1.Brc1cnc2ccccc2c1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1cnc2ccccc2c1.I.O=C1c2ccccc2C(=O)c2c1cnc1ccccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2c1cnc1ccccc21.[H][H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2c1
InChIInChI=1S/C37H25NO2.C37H23N.C18H13NO3.C17H9NO2.C10H7Br.C10H10O4.C9H6BrN.C4H8O.CH4.HI.H2/c39-36(28-19-17-24-9-1-3-11-26(24)21-28)31-14-6-7-15-32(31)37(40,29-20-18-25-10-2-4-12-27(25)22-29)35-30-13-5-8-16-34(30)38-23-33(35)36;1-3-11-26-21-28(19-17-24(26)9-1)35-30-13-5-6-14-31(30)36(29-20-18-25-10-2-4-12-27(25)22-29)37-32-15-7-8-16-34(32)38-23-33(35)37;1-22-18(21)15-8-4-3-7-14(15)17(20)13-10-12-6-2-5-9-16(12)19-11-13;19-16-10-5-1-2-6-11(10)17(20)15-12-7-3-4-8-14(12)18-9-13(15)16;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;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-4-5-3-1;;;/h1-23,39-40H;1-23H;2-11H,1H3;1-9H;1-7H;3-6H,1-2H3;1-6H;1-4H2;1H4;2*1H
InChIKeyKBTJOUXVPQXPAT-UHFFFAOYSA-N
XLogP34.02
TPSA244.25 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002375.17
LogP ≤ 534.02
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 159525850
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
Sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 160167684
sodium;2-(2-amino-5-phenylphenyl)-1-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]ethanone;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160238524
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160550763
Sodium;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 161095238
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 162158207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2ccccc2c1.Brc1cnc2ccccc2c1.C.C1CCOC1.COC(=O)c1ccccc1C(=O)OC.COC(=O)c1ccccc1C(=O)c1cnc2ccccc2c1.I.O=C1c2ccccc2C(=O)c2c1cnc1ccccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2c1cnc1ccccc21.[H][H].c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is KBTJOUXVPQXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NO2.C37H23N.C18H13NO3.C17H9NO2.C10H7Br.C10H10O4.C9H6BrN.C4H8O.CH4.HI.H2/c39-36(28-19-17-24-9-1-3-11-26(24)21-28)31-14-6-7-15-32(31)37(40,29-20-18-25-10-2-4-12-27(25)22-29)35-30-13-5-8-16-34(30)38-23-33(35)36;1-3-11-26-21-28(19-17-24(26)9-1)35-30-13-5-6-14-31(30)36(29-20-18-25-10-2-4-12-27(25)22-29)37-32-15-7-8-16-34(32)38-23-33(35)37;1-22-18(21)15-8-4-3-7-14(15)17(20)13-10-12-6-2-5-9-16(12)19-11-13;19-16-10-5-1-2-6-11(10)17(20)15-12-7-3-4-8-14(12)18-9-13(15)16;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;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-4-5-3-1;;;/h1-23,39-40H;1-23H;2-11H,1H3;1-9H;1-7H;3-6H,1-2H3;1-6H;1-4H2;1H4;2*1H.
What are the key properties of 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?
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 has a molecular weight of 2375.17 g/mol, XLogP of 34.02, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159890502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).