CID 159414586

C32H40B48Br3N4O7 — CID 159414586

IUPAC—
SMILESCCOC(=O)c1cc(Br)cnc1C.COCc1cc(B(O)O)cnc1C.COCc1cc(Br)cnc1C.Cc1ncc(Br)cc1CO.[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([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H10BrNO2.C8H12BNO3.C8H10BrNO.C7H8BrNO.B47/c1-3-13-9(12)8-4-7(10)5-11-6(8)2;1-6-7(5-13-2)3-8(4-10-6)9(11)12;1-6-7(5-11-2)3-8(9)4-10-6;1-5-6(4-10)2-7(8)3-9-5;1-25-37(24)43(36(22)23)46(42(34(18)19)35(20)21)47(44(38(26(2)3)27(4)5)39(28(6)7)29(8)9)45(40(30(10)11)31(12)13)41(32(14)15)33(16)17/h4-5H,3H2,1-2H3;3-4,11-12H,5H2,1-2H3;3-4H,5H2,1-2H3;2-3,10H,4H2,1H3;
InChIKeyOYQGMIAUDMEWMC-UHFFFAOYSA-N
MW1351.38 g/mol
LogP-12.41
Rot. Bonds30

About CID 159414586

CID 159414586 (PubChem CID 159414586) has the molecular formula C32H40B48Br3N4O7 and a molecular weight of 1351.38 g/mol.

Molecular Properties

Compound NameCID 159414586
PubChem CID159414586
Molecular FormulaC32H40B48Br3N4O7
Molecular Weight1351.38 g/mol
Exact Mass1357.49
IUPAC Name—
SMILESCCOC(=O)c1cc(Br)cnc1C.COCc1cc(B(O)O)cnc1C.COCc1cc(Br)cnc1C.Cc1ncc(Br)cc1CO.[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([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H10BrNO2.C8H12BNO3.C8H10BrNO.C7H8BrNO.B47/c1-3-13-9(12)8-4-7(10)5-11-6(8)2;1-6-7(5-13-2)3-8(4-10-6)9(11)12;1-6-7(5-11-2)3-8(9)4-10-6;1-5-6(4-10)2-7(8)3-9-5;1-25-37(24)43(36(22)23)46(42(34(18)19)35(20)21)47(44(38(26(2)3)27(4)5)39(28(6)7)29(8)9)45(40(30(10)11)31(12)13)41(32(14)15)33(16)17/h4-5H,3H2,1-2H3;3-4,11-12H,5H2,1-2H3;3-4H,5H2,1-2H3;2-3,10H,4H2,1H3;
InChIKeyOYQGMIAUDMEWMC-UHFFFAOYSA-N
XLogP-12.41
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.38
LogP ≤ 5-12.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159414586?
The IUPAC name of CID 159414586 (CID 159414586) is not available.
What is the SMILES notation for CID 159414586?
The canonical SMILES for CID 159414586 is CCOC(=O)c1cc(Br)cnc1C.COCc1cc(B(O)O)cnc1C.COCc1cc(Br)cnc1C.Cc1ncc(Br)cc1CO.[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([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159414586?
The InChIKey is OYQGMIAUDMEWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.C8H12BNO3.C8H10BrNO.C7H8BrNO.B47/c1-3-13-9(12)8-4-7(10)5-11-6(8)2;1-6-7(5-13-2)3-8(4-10-6)9(11)12;1-6-7(5-11-2)3-8(9)4-10-6;1-5-6(4-10)2-7(8)3-9-5;1-25-37(24)43(36(22)23)46(42(34(18)19)35(20)21)47(44(38(26(2)3)27(4)5)39(28(6)7)29(8)9)45(40(30(10)11)31(12)13)41(32(14)15)33(16)17/h4-5H,3H2,1-2H3;3-4,11-12H,5H2,1-2H3;3-4H,5H2,1-2H3;2-3,10H,4H2,1H3;.
What are the key properties of CID 159414586?
CID 159414586 has a molecular weight of 1351.38 g/mol, XLogP of -12.41, 30 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159414586 is sourced from PubChem (CID 159414586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).