lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide

C46H70AlBr7Cl2LiN6O7PS3 — CID 159210222

IUPAClithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide
SMILESBr.Br.BrP(Br)Br.C1CCOC1.CCO.Cc1ccc(CBr)c(CBr)c1.Cc1ccc(CO)c(CO)c1.Cc1ccc2c(c1)C(=O)OC2=O.ClCCl.NC(N)=S.[AlH3].[H-].[H]/N=C(\N)SCc1ccc(C)cc1CS/C(N)=N/[H].[Li+]
InChIInChI=1S/C11H16N4S2.C9H10Br2.C9H6O3.C9H12O2.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c1-7-2-3-8(5-16-10(12)13)9(4-7)6-17-11(14)15;1-7-2-3-8(5-10)9(4-7)6-11;1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-7-2-3-8(5-10)9(4-7)6-11;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h2-4H,5-6H2,1H3,(H3,12,13)(H3,14,15);2-4H,5-6H2,1H3;2-4H,1H3;2-4,10-11H,5-6H2,1H3;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1
InChIKeyAQVHTBDQRMNCTC-UHFFFAOYSA-N
MW1610.43 g/mol
LogP10.21
Rot. Bonds8

About lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide

lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide (PubChem CID 159210222) has the molecular formula C46H70AlBr7Cl2LiN6O7PS3 and a molecular weight of 1610.43 g/mol. Its IUPAC name is lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide.

Molecular Properties

Compound Namelithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide
PubChem CID159210222
Molecular FormulaC46H70AlBr7Cl2LiN6O7PS3
Molecular Weight1610.43 g/mol
Exact Mass1601.78
IUPAC Namelithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide
SMILESBr.Br.BrP(Br)Br.C1CCOC1.CCO.Cc1ccc(CBr)c(CBr)c1.Cc1ccc(CO)c(CO)c1.Cc1ccc2c(c1)C(=O)OC2=O.ClCCl.NC(N)=S.[AlH3].[H-].[H]/N=C(\N)SCc1ccc(C)cc1CS/C(N)=N/[H].[Li+]
InChIInChI=1S/C11H16N4S2.C9H10Br2.C9H6O3.C9H12O2.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c1-7-2-3-8(5-16-10(12)13)9(4-7)6-17-11(14)15;1-7-2-3-8(5-10)9(4-7)6-11;1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-7-2-3-8(5-10)9(4-7)6-11;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h2-4H,5-6H2,1H3,(H3,12,13)(H3,14,15);2-4H,5-6H2,1H3;2-4H,1H3;2-4,10-11H,5-6H2,1H3;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1
InChIKeyAQVHTBDQRMNCTC-UHFFFAOYSA-N
XLogP10.21
TPSA265.07 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.43
LogP ≤ 510.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide?
The IUPAC name of lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide (CID 159210222) is lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide.
What is the SMILES notation for lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide?
The canonical SMILES for lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide is Br.Br.BrP(Br)Br.C1CCOC1.CCO.Cc1ccc(CBr)c(CBr)c1.Cc1ccc(CO)c(CO)c1.Cc1ccc2c(c1)C(=O)OC2=O.ClCCl.NC(N)=S.[AlH3].[H-].[H]/N=C(\N)SCc1ccc(C)cc1CS/C(N)=N/[H].[Li+].
What is the InChIKey of lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide?
The InChIKey is AQVHTBDQRMNCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2.C9H10Br2.C9H6O3.C9H12O2.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c1-7-2-3-8(5-16-10(12)13)9(4-7)6-17-11(14)15;1-7-2-3-8(5-10)9(4-7)6-11;1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-7-2-3-8(5-10)9(4-7)6-11;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h2-4H,5-6H2,1H3,(H3,12,13)(H3,14,15);2-4H,5-6H2,1H3;2-4H,1H3;2-4,10-11H,5-6H2,1H3;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1.
What are the key properties of lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide?
lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide has a molecular weight of 1610.43 g/mol, XLogP of 10.21, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide is sourced from PubChem (CID 159210222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).