CID 158108548

C58H69B31Br6N8O13 — CID 158108548

IUPAC—

SMILESCCOC(=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.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;/b;;;6-5+;;;;

InChIKeyIJIFLMRVMGLAHH-OJMBOOSISA-N

MW1900.83 g/mol

LogP-1.55

Rot. Bonds33

About CID 158108548

CID 158108548 (PubChem CID 158108548) has the molecular formula C58H69B31Br6N8O13 and a molecular weight of 1900.83 g/mol.

Molecular Properties

Compound Name	CID 158108548
PubChem CID	158108548
Molecular Formula	C58H69B31Br6N8O13
Molecular Weight	1900.83 g/mol
Exact Mass	1900.30
IUPAC Name	—
SMILES	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.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;/b;;;6-5+;;;;
InChIKey	IJIFLMRVMGLAHH-OJMBOOSISA-N
XLogP	-1.55
TPSA	291.69 Å²
H-Bond Donors	3
H-Bond Acceptors	18
Rotatable Bonds	33
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1900.83
LogP ≤ 5	-1.55
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 158108548?

The IUPAC name of CID 158108548 (CID 158108548) is not available.

What is the SMILES notation for CID 158108548?

The canonical SMILES for CID 158108548 is 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 158108548?

The InChIKey is IJIFLMRVMGLAHH-OJMBOOSISA-N. The full InChI is InChI=1S/C10H15BN2O3.C10H13BrN2O.C10H12BrNO2.C10H10BrNO2.C8H8BrNO2.C6H4BrNO.C4H7BrO2.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;/b;;;6-5+;;;;.

What are the key properties of CID 158108548?

CID 158108548 has a molecular weight of 1900.83 g/mol, XLogP of -1.55, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158108548 is sourced from PubChem (CID 158108548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).