CID 158115232

C86H93AlB6BrCl3F9N13O10S3 — CID 158115232

IUPAC—

SMILESCB(C)C.CC.COc1cc(Br)cn2nccc12.Cc1ccc(C(C)C)cc1.Cl[Al](Cl)Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(O)c2ccnn2c1.[B]c1cc(OC)c2ccnn2c1.[B]c1cc(OS(=O)(=O)C(F)(F)F)c2ccnn2c1.[H][2H].[H][2H].[H][2H]

InChIInChI=1S/2C16H15BN2.C10H14.C8H4BF3N2O3S.C8H7BN2O.C8H7BrN2O.C8H5F6NO4S2.C7H5BN2O.C3H9B.C2H6.Al.3ClH.3H2/c2*1-11(2)12-3-5-13(6-4-12)15-9-14(17)10-19-16(15)7-8-18-19;1-8(2)10-6-4-9(3)5-7-10;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;2*1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-5-3-7(11)6-1-2-9-10(6)4-5;1-4(2)3;1-2;;;;;;;/h2*3-11H,1-2H3;4-8H,1-3H3;1-4H;2*2-5H,1H3;1-5H;1-4,11H;1-3H3;1-2H3;;6*1H/q;;;;;;;;;;+3;;;;;;/p-3/i;;;;;;;;;;;;;;3*1+1

InChIKeyXUQMGTOZJJRWPY-GRPXUEELSA-K

MW2017.09 g/mol

LogP18.40

Rot. Bonds12

About CID 158115232

CID 158115232 (PubChem CID 158115232) has the molecular formula C86H93AlB6BrCl3F9N13O10S3 and a molecular weight of 2017.09 g/mol.

Molecular Properties

Compound Name	CID 158115232
PubChem CID	158115232
Molecular Formula	C86H93AlB6BrCl3F9N13O10S3
Molecular Weight	2017.09 g/mol
Exact Mass	2014.50
IUPAC Name	—
SMILES	CB(C)C.CC.COc1cc(Br)cn2nccc12.Cc1ccc(C(C)C)cc1.Cl[Al](Cl)Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(O)c2ccnn2c1.[B]c1cc(OC)c2ccnn2c1.[B]c1cc(OS(=O)(=O)C(F)(F)F)c2ccnn2c1.[H][2H].[H][2H].[H][2H]
InChI	InChI=1S/2C16H15BN2.C10H14.C8H4BF3N2O3S.C8H7BN2O.C8H7BrN2O.C8H5F6NO4S2.C7H5BN2O.C3H9B.C2H6.Al.3ClH.3H2/c21-11(2)12-3-5-13(6-4-12)15-9-14(17)10-19-16(15)7-8-18-19;1-8(2)10-6-4-9(3)5-7-10;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;21-12-8-4-6(9)5-11-7(8)2-3-10-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-5-3-7(11)6-1-2-9-10(6)4-5;1-4(2)3;1-2;;;;;;;/h23-11H,1-2H3;4-8H,1-3H3;1-4H;22-5H,1H3;1-5H;1-4,11H;1-3H3;1-2H3;;61H/q;;;;;;;;;;+3;;;;;;/p-3/i;;;;;;;;;;;;;;31+1
InChIKey	XUQMGTOZJJRWPY-GRPXUEELSA-K
XLogP	18.40
TPSA	257.38 Å²
H-Bond Donors	1
H-Bond Acceptors	22
Rotatable Bonds	12
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.09
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158115232?

The IUPAC name of CID 158115232 (CID 158115232) is not available.

What is the SMILES notation for CID 158115232?

The canonical SMILES for CID 158115232 is CB(C)C.CC.COc1cc(Br)cn2nccc12.Cc1ccc(C(C)C)cc1.Cl[Al](Cl)Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(O)c2ccnn2c1.[B]c1cc(OC)c2ccnn2c1.[B]c1cc(OS(=O)(=O)C(F)(F)F)c2ccnn2c1.[H][2H].[H][2H].[H][2H].

What is the InChIKey of CID 158115232?

The InChIKey is XUQMGTOZJJRWPY-GRPXUEELSA-K. The full InChI is InChI=1S/2C16H15BN2.C10H14.C8H4BF3N2O3S.C8H7BN2O.C8H7BrN2O.C8H5F6NO4S2.C7H5BN2O.C3H9B.C2H6.Al.3ClH.3H2/c2*1-11(2)12-3-5-13(6-4-12)15-9-14(17)10-19-16(15)7-8-18-19;1-8(2)10-6-4-9(3)5-7-10;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;2*1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-5-3-7(11)6-1-2-9-10(6)4-5;1-4(2)3;1-2;;;;;;;/h2*3-11H,1-2H3;4-8H,1-3H3;1-4H;2*2-5H,1H3;1-5H;1-4,11H;1-3H3;1-2H3;;6*1H/q;;;;;;;;;;+3;;;;;;/p-3/i;;;;;;;;;;;;;;3*1+1.

What are the key properties of CID 158115232?

CID 158115232 has a molecular weight of 2017.09 g/mol, XLogP of 18.40, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158115232 is sourced from PubChem (CID 158115232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).