CID 159042094

C73H95AlB2BrCl3N20O5 — CID 159042094

IUPAC—
SMILESCN.CN.CN.CN.CN.COc1cc(-c2ccc(N)cc2)c2ccnn2c1.COc1cc(Br)c2ccnn2c1.Cc1ccc(N)cc1.Cl[Al](Cl)Cl.Nc1ccc(-c2cc(O)cn3nccc23)cc1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C14H13N3O.2C13H10BN3O.C13H11N3O.C8H7BrN2O.C7H9N.5CH5N.Al.3ClH.5H2/c1-18-12-8-13(10-2-4-11(15)5-3-10)14-6-7-16-17(14)9-12;2*14-18-11-7-12(9-1-3-10(15)4-2-9)13-5-6-16-17(13)8-11;14-10-3-1-9(2-4-10)12-7-11(17)8-16-13(12)5-6-15-16;1-12-6-4-7(9)8-2-3-10-11(8)5-6;1-6-2-4-7(8)5-3-6;5*1-2;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;5*2H2,1H3;;8*1H/q;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;5*1+1
InChIKeyMCJPFVOFYSYWCO-DLVDWHLLSA-K
MW1572.60 g/mol
LogP13.45
Rot. Bonds8

About CID 159042094

CID 159042094 (PubChem CID 159042094) has the molecular formula C73H95AlB2BrCl3N20O5 and a molecular weight of 1572.60 g/mol.

Molecular Properties

Compound NameCID 159042094
PubChem CID159042094
Molecular FormulaC73H95AlB2BrCl3N20O5
Molecular Weight1572.60 g/mol
Exact Mass1569.64
IUPAC Name—
SMILESCN.CN.CN.CN.CN.COc1cc(-c2ccc(N)cc2)c2ccnn2c1.COc1cc(Br)c2ccnn2c1.Cc1ccc(N)cc1.Cl[Al](Cl)Cl.Nc1ccc(-c2cc(O)cn3nccc23)cc1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C14H13N3O.2C13H10BN3O.C13H11N3O.C8H7BrN2O.C7H9N.5CH5N.Al.3ClH.5H2/c1-18-12-8-13(10-2-4-11(15)5-3-10)14-6-7-16-17(14)9-12;2*14-18-11-7-12(9-1-3-10(15)4-2-9)13-5-6-16-17(13)8-11;14-10-3-1-9(2-4-10)12-7-11(17)8-16-13(12)5-6-15-16;1-12-6-4-7(9)8-2-3-10-11(8)5-6;1-6-2-4-7(8)5-3-6;5*1-2;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;5*2H2,1H3;;8*1H/q;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;5*1+1
InChIKeyMCJPFVOFYSYWCO-DLVDWHLLSA-K
XLogP13.45
TPSA403.85 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001572.60
LogP ≤ 513.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159042094?
The IUPAC name of CID 159042094 (CID 159042094) is not available.
What is the SMILES notation for CID 159042094?
The canonical SMILES for CID 159042094 is CN.CN.CN.CN.CN.COc1cc(-c2ccc(N)cc2)c2ccnn2c1.COc1cc(Br)c2ccnn2c1.Cc1ccc(N)cc1.Cl[Al](Cl)Cl.Nc1ccc(-c2cc(O)cn3nccc23)cc1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2ccnn2c1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159042094?
The InChIKey is MCJPFVOFYSYWCO-DLVDWHLLSA-K. The full InChI is InChI=1S/C14H13N3O.2C13H10BN3O.C13H11N3O.C8H7BrN2O.C7H9N.5CH5N.Al.3ClH.5H2/c1-18-12-8-13(10-2-4-11(15)5-3-10)14-6-7-16-17(14)9-12;2*14-18-11-7-12(9-1-3-10(15)4-2-9)13-5-6-16-17(13)8-11;14-10-3-1-9(2-4-10)12-7-11(17)8-16-13(12)5-6-15-16;1-12-6-4-7(9)8-2-3-10-11(8)5-6;1-6-2-4-7(8)5-3-6;5*1-2;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;5*2H2,1H3;;8*1H/q;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;5*1+1.
What are the key properties of CID 159042094?
CID 159042094 has a molecular weight of 1572.60 g/mol, XLogP of 13.45, 8 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159042094 is sourced from PubChem (CID 159042094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).