CID 160855214

C46H64B36Br4N5O9 — CID 160855214

IUPAC—
SMILESC.C.C.COC(=O)c1ncc(Br)cc1C.COCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COCc1ncc(Br)cc1C.Cc1cc(Br)cnc1C(=O)O.Cc1cc(Br)cnc1CO.[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/C13H20BNO3.C8H8BrNO2.C8H10BrNO.C7H6BrNO2.C7H8BrNO.3CH4.B35/c1-12(2)13(3,4)18-14(17-12)10-6-7-11(9-16-5)15-8-10;1-5-3-6(9)4-10-7(5)8(11)12-2;1-6-3-7(9)4-10-8(6)5-11-2;1-4-2-5(8)3-9-6(4)7(10)11;1-5-2-6(8)3-9-7(5)4-10;;;;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13/h6-8H,9H2,1-5H3;3-4H,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;3*1H4;
InChIKeyTYVLLMRXYWPKEW-UHFFFAOYSA-N
MW1539.89 g/mol
LogP-2.16
Rot. Bonds24

About CID 160855214

CID 160855214 (PubChem CID 160855214) has the molecular formula C46H64B36Br4N5O9 and a molecular weight of 1539.89 g/mol.

Molecular Properties

Compound NameCID 160855214
PubChem CID160855214
Molecular FormulaC46H64B36Br4N5O9
Molecular Weight1539.89 g/mol
Exact Mass1542.48
IUPAC Name—
SMILESC.C.C.COC(=O)c1ncc(Br)cc1C.COCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COCc1ncc(Br)cc1C.Cc1cc(Br)cnc1C(=O)O.Cc1cc(Br)cnc1CO.[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/C13H20BNO3.C8H8BrNO2.C8H10BrNO.C7H6BrNO2.C7H8BrNO.3CH4.B35/c1-12(2)13(3,4)18-14(17-12)10-6-7-11(9-16-5)15-8-10;1-5-3-6(9)4-10-7(5)8(11)12-2;1-6-3-7(9)4-10-8(6)5-11-2;1-4-2-5(8)3-9-6(4)7(10)11;1-5-2-6(8)3-9-7(5)4-10;;;;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13/h6-8H,9H2,1-5H3;3-4H,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;3*1H4;
InChIKeyTYVLLMRXYWPKEW-UHFFFAOYSA-N
XLogP-2.16
TPSA185.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.89
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 160855214?
The IUPAC name of CID 160855214 (CID 160855214) is not available.
What is the SMILES notation for CID 160855214?
The canonical SMILES for CID 160855214 is C.C.C.COC(=O)c1ncc(Br)cc1C.COCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COCc1ncc(Br)cc1C.Cc1cc(Br)cnc1C(=O)O.Cc1cc(Br)cnc1CO.[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 160855214?
The InChIKey is TYVLLMRXYWPKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3.C8H8BrNO2.C8H10BrNO.C7H6BrNO2.C7H8BrNO.3CH4.B35/c1-12(2)13(3,4)18-14(17-12)10-6-7-11(9-16-5)15-8-10;1-5-3-6(9)4-10-7(5)8(11)12-2;1-6-3-7(9)4-10-8(6)5-11-2;1-4-2-5(8)3-9-6(4)7(10)11;1-5-2-6(8)3-9-7(5)4-10;;;;1-19-28(18)33(29(20(2)3)21(4)5)35(32(26(14)15)27(16)17)34(30(22(6)7)23(8)9)31(24(10)11)25(12)13/h6-8H,9H2,1-5H3;3-4H,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;3*1H4;.
What are the key properties of CID 160855214?
CID 160855214 has a molecular weight of 1539.89 g/mol, XLogP of -2.16, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160855214 is sourced from PubChem (CID 160855214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).