1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide

C102H106Br4N8O8 — CID 162267696

IUPAC1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide
SMILESBrCCc1ccc2ccccc2c1.C.C.CCCCCBr.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCCn1cnc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2[nH]cnc21.[Br-].[Br-]
InChIInChI=1S/2C28H27N2O2.C16H16N2O2.C12H11Br.C11H6N2O2.C5H11Br.2CH4.2BrH/c2*1-2-3-8-16-29-19-30(17-15-20-13-14-21-9-4-5-10-22(21)18-20)26-25(29)27(31)23-11-6-7-12-24(23)28(26)32;1-2-3-6-9-18-10-17-13-14(18)16(20)12-8-5-4-7-11(12)15(13)19;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;14-10-6-3-1-2-4-7(6)11(15)9-8(10)12-5-13-9;1-2-3-4-5-6;;;;/h2*4-7,9-14,18-19H,2-3,8,15-17H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3;1-6,9H,7-8H2;1-5H,(H,12,13);2-5H2,1H3;2*1H4;2*1H/q2*+1;;;;;;;;/p-2
InChIKeyUUJDJRHCIUCKGA-UHFFFAOYSA-L
MW1891.63 g/mol
LogP15.94
Rot. Bonds23

About 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide

1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide (PubChem CID 162267696) has the molecular formula C102H106Br4N8O8 and a molecular weight of 1891.63 g/mol. Its IUPAC name is 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide.

Molecular Properties

Compound Name1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide
PubChem CID162267696
Molecular FormulaC102H106Br4N8O8
Molecular Weight1891.63 g/mol
Exact Mass1886.49
IUPAC Name1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide
SMILESBrCCc1ccc2ccccc2c1.C.C.CCCCCBr.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCCn1cnc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2[nH]cnc21.[Br-].[Br-]
InChIInChI=1S/2C28H27N2O2.C16H16N2O2.C12H11Br.C11H6N2O2.C5H11Br.2CH4.2BrH/c2*1-2-3-8-16-29-19-30(17-15-20-13-14-21-9-4-5-10-22(21)18-20)26-25(29)27(31)23-11-6-7-12-24(23)28(26)32;1-2-3-6-9-18-10-17-13-14(18)16(20)12-8-5-4-7-11(12)15(13)19;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;14-10-6-3-1-2-4-7(6)11(15)9-8(10)12-5-13-9;1-2-3-4-5-6;;;;/h2*4-7,9-14,18-19H,2-3,8,15-17H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3;1-6,9H,7-8H2;1-5H,(H,12,13);2-5H2,1H3;2*1H4;2*1H/q2*+1;;;;;;;;/p-2
InChIKeyUUJDJRHCIUCKGA-UHFFFAOYSA-L
XLogP15.94
TPSA200.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.63
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide with MolForge

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Related Compounds

1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione
CID 123284956
3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide
CID 158250813
1-bromodecane;1-(2-bromoethyl)naphthalene;4,5-dichloro-1-decylimidazole;4,5-dichloro-1-decyl-3-(2-naphthalen-1-ylethyl)imidazol-1-ium;4,5-dichloro-1H-imidazole;4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-nonylimidazol-3-ium;dibromide
CID 162267685
1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
CID 123724544
1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione
CID 123137068
1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride
CID 162290358
1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 149134584
ethane;2-hexylnaphthalene
CID 142191207
3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333383
1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333658
5-[3-(5-bromopentyl)-4,5-bis(4-methoxyphenyl)imidazol-3-ium-1-yl]pentan-1-ol bromide
CID 171487194
(1E)-N-[1-[3-(4,9-dioxobenzo[f]benzimidazol-3-yl)propyl]-5-methyl-6-methylidene-2-oxo-3-pentylpyrimidin-4-yl]-2-methylpropanimidoyl chloride
CID 143405420

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide?
The IUPAC name of 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide (CID 162267696) is 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide.
What is the SMILES notation for 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide?
The canonical SMILES for 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide is BrCCc1ccc2ccccc2c1.C.C.CCCCCBr.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCC[n+]1cn(CCc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.CCCCCn1cnc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2[nH]cnc21.[Br-].[Br-].
What is the InChIKey of 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide?
The InChIKey is UUJDJRHCIUCKGA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H27N2O2.C16H16N2O2.C12H11Br.C11H6N2O2.C5H11Br.2CH4.2BrH/c2*1-2-3-8-16-29-19-30(17-15-20-13-14-21-9-4-5-10-22(21)18-20)26-25(29)27(31)23-11-6-7-12-24(23)28(26)32;1-2-3-6-9-18-10-17-13-14(18)16(20)12-8-5-4-7-11(12)15(13)19;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;14-10-6-3-1-2-4-7(6)11(15)9-8(10)12-5-13-9;1-2-3-4-5-6;;;;/h2*4-7,9-14,18-19H,2-3,8,15-17H2,1H3;4-5,7-8,10H,2-3,6,9H2,1H3;1-6,9H,7-8H2;1-5H,(H,12,13);2-5H2,1H3;2*1H4;2*1H/q2*+1;;;;;;;;/p-2.
What are the key properties of 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide?
1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide has a molecular weight of 1891.63 g/mol, XLogP of 15.94, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide is sourced from PubChem (CID 162267696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).