CID 159282374

C59H73B31Br6N8O13 — CID 159282374

IUPAC—

SMILESC.CCOC(=O)/C=C/c1ccc(Br)cn1.CCOC(=O)CBr.CCOC(=O)CCc1ccc(Br)cn1.CN(C)C(=O)CCc1ccc(B(O)O)cn1.CN(C)C(=O)CCc1ccc(Br)cn1.O=C(O)CCc1ccc(Br)cn1.O=Cc1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]

InChIInChI=1S/C10H15BN2O3.C10H13BrN2O.C10H12BrNO2.C10H10BrNO2.C8H8BrNO2.C6H4BrNO.C4H7BrO2.CH4.B30/c1-13(2)10(14)6-5-9-4-3-8(7-12-9)11(15)16;1-13(2)10(14)6-5-9-4-3-8(11)7-12-9;2*1-2-14-10(13)6-5-9-4-3-8(11)7-12-9;9-6-1-2-7(10-5-6)3-4-8(11)12;7-5-1-2-6(4-9)8-3-5;1-2-7-4(6)3-5;;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16/h3-4,7,15-16H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,7H,2,5-6H2,1H3;3-7H,2H2,1H3;1-2,5H,3-4H2,(H,11,12);1-4H;2-3H2,1H3;1H4;/b;;;6-5+;;;;;

InChIKeyCOFLDKVXMWUMAL-GPDSLWBCSA-N

MW1916.87 g/mol

LogP-0.92

Rot. Bonds33

About CID 159282374

CID 159282374 (PubChem CID 159282374) has the molecular formula C59H73B31Br6N8O13 and a molecular weight of 1916.87 g/mol.

Molecular Properties

Compound Name	CID 159282374
PubChem CID	159282374
Molecular Formula	C59H73B31Br6N8O13
Molecular Weight	1916.87 g/mol
Exact Mass	1916.33
IUPAC Name	—
SMILES	C.CCOC(=O)/C=C/c1ccc(Br)cn1.CCOC(=O)CBr.CCOC(=O)CCc1ccc(Br)cn1.CN(C)C(=O)CCc1ccc(B(O)O)cn1.CN(C)C(=O)CCc1ccc(Br)cn1.O=C(O)CCc1ccc(Br)cn1.O=Cc1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChI	InChI=1S/C10H15BN2O3.C10H13BrN2O.C10H12BrNO2.C10H10BrNO2.C8H8BrNO2.C6H4BrNO.C4H7BrO2.CH4.B30/c1-13(2)10(14)6-5-9-4-3-8(7-12-9)11(15)16;1-13(2)10(14)6-5-9-4-3-8(11)7-12-9;2*1-2-14-10(13)6-5-9-4-3-8(11)7-12-9;9-6-1-2-7(10-5-6)3-4-8(11)12;7-5-1-2-6(4-9)8-3-5;1-2-7-4(6)3-5;;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16/h3-4,7,15-16H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,7H,2,5-6H2,1H3;3-7H,2H2,1H3;1-2,5H,3-4H2,(H,11,12);1-4H;2-3H2,1H3;1H4;/b;;;6-5+;;;;;
InChIKey	COFLDKVXMWUMAL-GPDSLWBCSA-N
XLogP	-0.92
TPSA	291.69 Å²
H-Bond Donors	3
H-Bond Acceptors	18
Rotatable Bonds	33
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1916.87
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159282374?

The IUPAC name of CID 159282374 (CID 159282374) is not available.

What is the SMILES notation for CID 159282374?

The canonical SMILES for CID 159282374 is C.CCOC(=O)/C=C/c1ccc(Br)cn1.CCOC(=O)CBr.CCOC(=O)CCc1ccc(Br)cn1.CN(C)C(=O)CCc1ccc(B(O)O)cn1.CN(C)C(=O)CCc1ccc(Br)cn1.O=C(O)CCc1ccc(Br)cn1.O=Cc1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 159282374?

The InChIKey is COFLDKVXMWUMAL-GPDSLWBCSA-N. The full InChI is InChI=1S/C10H15BN2O3.C10H13BrN2O.C10H12BrNO2.C10H10BrNO2.C8H8BrNO2.C6H4BrNO.C4H7BrO2.CH4.B30/c1-13(2)10(14)6-5-9-4-3-8(7-12-9)11(15)16;1-13(2)10(14)6-5-9-4-3-8(11)7-12-9;2*1-2-14-10(13)6-5-9-4-3-8(11)7-12-9;9-6-1-2-7(10-5-6)3-4-8(11)12;7-5-1-2-6(4-9)8-3-5;1-2-7-4(6)3-5;;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16/h3-4,7,15-16H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,7H,2,5-6H2,1H3;3-7H,2H2,1H3;1-2,5H,3-4H2,(H,11,12);1-4H;2-3H2,1H3;1H4;/b;;;6-5+;;;;;.

What are the key properties of CID 159282374?

CID 159282374 has a molecular weight of 1916.87 g/mol, XLogP of -0.92, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159282374 is sourced from PubChem (CID 159282374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).