CID 159805588

C99H164AlB2BrCl3N15O5 — CID 159805588

IUPAC—
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.15C2H6.CH4.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;15*1-2;;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;15*1-2H3;1H4;;8*1H/q;;;;;;;;;;;;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;;;;;;;;;;;;5*1+1
InChIKeyMQQJNCPTJFHHJZ-KJXBSPIASA-K
MW1884.40 g/mol
LogP31.60
Rot. Bonds8

About CID 159805588

CID 159805588 (PubChem CID 159805588) has the molecular formula C99H164AlB2BrCl3N15O5 and a molecular weight of 1884.40 g/mol.

Molecular Properties

Compound NameCID 159805588
PubChem CID159805588
Molecular FormulaC99H164AlB2BrCl3N15O5
Molecular Weight1884.40 g/mol
Exact Mass1881.16
IUPAC Name—
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.15C2H6.CH4.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;15*1-2;;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;15*1-2H3;1H4;;8*1H/q;;;;;;;;;;;;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;;;;;;;;;;;;5*1+1
InChIKeyMQQJNCPTJFHHJZ-KJXBSPIASA-K
XLogP31.60
TPSA273.75 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001884.40
LogP ≤ 531.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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 159805588?
The IUPAC name of CID 159805588 (CID 159805588) is not available.
What is the SMILES notation for CID 159805588?
The canonical SMILES for CID 159805588 is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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 159805588?
The InChIKey is MQQJNCPTJFHHJZ-KJXBSPIASA-K. The full InChI is InChI=1S/C14H13N3O.2C13H10BN3O.C13H11N3O.C8H7BrN2O.C7H9N.15C2H6.CH4.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;15*1-2;;;;;;;;;;/h2-9H,15H2,1H3;2*1-8H,15H2;1-8,17H,14H2;2-5H,1H3;2-5H,8H2,1H3;15*1-2H3;1H4;;8*1H/q;;;;;;;;;;;;;;;;;;;;;;+3;;;;;;;;/p-3/i;;;;;;;;;;;;;;;;;;;;;;;;;;5*1+1.
What are the key properties of CID 159805588?
CID 159805588 has a molecular weight of 1884.40 g/mol, XLogP of 31.60, 8 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159805588 is sourced from PubChem (CID 159805588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).