2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione

C99H86F2N14O12 — CID 160678632

IUPAC2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1C(C)C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccccn1)C(=O)C(=O)c1ccccc1-2.CCc1nc2c(n1C(C)C)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(-c3cccnc3)nc2-c2ccccc21
InChIInChI=1S/C20H17N3O2.C17H18N2O2.C16H15FN2O2.C16H9N3O2.C15H13FN2O2.C15H14N2O2/c1-12(2)20-22-16-14-8-3-4-9-15(14)18(24)19(25)17(16)23(20)11-13-7-5-6-10-21-13;1-9(2)17-18-13-11-7-5-6-8-12(11)15(20)16(21)14(13)19(17)10(3)4;1-4-12-18-13-10-6-5-9(17)7-11(10)15(20)16(21)14(13)19(12)8(2)3;20-14-11-6-2-1-5-10(11)12-13(15(14)21)19-16(18-12)9-4-3-7-17-8-9;1-3-11-17-12-9-6-5-8(16)7-10(9)14(19)15(20)13(12)18(11)4-2;1-3-11-16-12-9-7-5-6-8-10(9)14(18)15(19)13(12)17(11)4-2/h3-10,12H,11H2,1-2H3;5-10H,1-4H3;5-8H,4H2,1-3H3;1-8H,(H,18,19);5-7H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyRNVUBOWOWHIGRP-UHFFFAOYSA-N
MW1701.86 g/mol
LogP18.02
Rot. Bonds12

About 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione

2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 160678632) has the molecular formula C99H86F2N14O12 and a molecular weight of 1701.86 g/mol. Its IUPAC name is 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID160678632
Molecular FormulaC99H86F2N14O12
Molecular Weight1701.86 g/mol
Exact Mass1700.65
IUPAC Name2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1C(C)C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccccn1)C(=O)C(=O)c1ccccc1-2.CCc1nc2c(n1C(C)C)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(-c3cccnc3)nc2-c2ccccc21
InChIInChI=1S/C20H17N3O2.C17H18N2O2.C16H15FN2O2.C16H9N3O2.C15H13FN2O2.C15H14N2O2/c1-12(2)20-22-16-14-8-3-4-9-15(14)18(24)19(25)17(16)23(20)11-13-7-5-6-10-21-13;1-9(2)17-18-13-11-7-5-6-8-12(11)15(20)16(21)14(13)19(17)10(3)4;1-4-12-18-13-10-6-5-9(17)7-11(10)15(20)16(21)14(13)19(12)8(2)3;20-14-11-6-2-1-5-10(11)12-13(15(14)21)19-16(18-12)9-4-3-7-17-8-9;1-3-11-17-12-9-6-5-8(16)7-10(9)14(19)15(20)13(12)18(11)4-2;1-3-11-16-12-9-7-5-6-8-10(9)14(18)15(19)13(12)17(11)4-2/h3-10,12H,11H2,1-2H3;5-10H,1-4H3;5-8H,4H2,1-3H3;1-8H,(H,18,19);5-7H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyRNVUBOWOWHIGRP-UHFFFAOYSA-N
XLogP18.02
TPSA348.40 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.86
LogP ≤ 518.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione (CID 160678632) is 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c(n1C(C)C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccccn1)C(=O)C(=O)c1ccccc1-2.CCc1nc2c(n1C(C)C)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c(n1CC)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(-c3cccnc3)nc2-c2ccccc21.
What is the InChIKey of 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is RNVUBOWOWHIGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C17H18N2O2.C16H15FN2O2.C16H9N3O2.C15H13FN2O2.C15H14N2O2/c1-12(2)20-22-16-14-8-3-4-9-15(14)18(24)19(25)17(16)23(20)11-13-7-5-6-10-21-13;1-9(2)17-18-13-11-7-5-6-8-12(11)15(20)16(21)14(13)19(17)10(3)4;1-4-12-18-13-10-6-5-9(17)7-11(10)15(20)16(21)14(13)19(12)8(2)3;20-14-11-6-2-1-5-10(11)12-13(15(14)21)19-16(18-12)9-4-3-7-17-8-9;1-3-11-17-12-9-6-5-8(16)7-10(9)14(19)15(20)13(12)18(11)4-2;1-3-11-16-12-9-7-5-6-8-10(9)14(18)15(19)13(12)17(11)4-2/h3-10,12H,11H2,1-2H3;5-10H,1-4H3;5-8H,4H2,1-3H3;1-8H,(H,18,19);5-7H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3.
What are the key properties of 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione?
2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 1701.86 g/mol, XLogP of 18.02, 12 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 160678632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).