lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine

About lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine

lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 160821445) has the molecular formula C88H89Cl3LiN13O11 and a molecular weight of 1618.06 g/mol. Its IUPAC name is lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name	lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID	160821445
Molecular Formula	C88H89Cl3LiN13O11
Molecular Weight	1618.06 g/mol
Exact Mass	1615.60
IUPAC Name	lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
SMILES	CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.Clc1cnccn1.Nc1ncnn2c(C3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.O=Cc1ccc(Oc2ccccc2)cc1.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.[CH2-]CCC.[Li+]
InChI	InChI=1S/C22H22N6O.2C17H13ClN2O2.C13H10O2.C11H19NO4.C4H3ClN2.C4H9.Li/c23-21-20-19(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-22(28(20)26-14-25-21)16-5-4-12-24-13-16;218-17-15(19-10-11-20-17)16(21)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;5-4-3-6-1-2-7-4;1-3-4-2;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);21-11,16,21H;1-10H;8H,4-7H2,1-3H3,(H,13,14);1-3H;1,3-4H2,2H3;/q;;;;;;-1;+1
InChIKey	BLLKEBIGOAWMHI-UHFFFAOYSA-N
XLogP	16.40
TPSA	319.76 Å²
H-Bond Donors	5
H-Bond Acceptors	22
Rotatable Bonds	17
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.06
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?

The IUPAC name of lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine (CID 160821445) is lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine is CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.Clc1cnccn1.Nc1ncnn2c(C3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.O=Cc1ccc(Oc2ccccc2)cc1.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?

The InChIKey is BLLKEBIGOAWMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.2C17H13ClN2O2.C13H10O2.C11H19NO4.C4H3ClN2.C4H9.Li/c23-21-20-19(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-22(28(20)26-14-25-21)16-5-4-12-24-13-16;2*18-17-15(19-10-11-20-17)16(21)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;5-4-3-6-1-2-7-4;1-3-4-2;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2*1-11,16,21H;1-10H;8H,4-7H2,1-3H3,(H,13,14);1-3H;1,3-4H2,2H3;/q;;;;;;-1;+1.

What are the key properties of lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?

Where does this data come from?

All data for lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 160821445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).