CID 161107183

C54H76B52Br2O12 — CID 161107183

About CID 161107183

CID 161107183 (PubChem CID 161107183) has the molecular formula C54H76B52Br2O12 and a molecular weight of 1639.22 g/mol.

Molecular Properties

• Compound Name: CID 161107183
• PubChem CID: 161107183
• Molecular Formula: C54H76B52Br2O12
• Molecular Weight: 1639.22 g/mol
• Exact Mass: 1646.85
• IUPAC Name: —
• SMILES: Brc1ccccc1OCCCOc1ccccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2OCCCOc2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.[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])[B]
• InChI: InChI=1S/C27H38B2O6.C15H14Br2O2.C12H24B2O4.B25.B23/c1-24(2)25(3,4)33-28(32-24)20-14-9-11-16-22(20)30-18-13-19-31-23-17-12-10-15-21(23)29-34-26(5,6)27(7,8)35-29;16-12-6-1-3-8-14(12)18-10-5-11-19-15-9-4-2-7-13(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h9-12,14-17H,13,18-19H2,1-8H3;1-4,6-9H,5,10-11H2;1-8H3
• InChIKey: FIXZZFSSORHKQP-UHFFFAOYSA-N
• XLogP: -6.84
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1639.22
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161107183?

The IUPAC name of CID 161107183 (CID 161107183) is not available.

What is the SMILES notation for CID 161107183?

The canonical SMILES for CID 161107183 is Brc1ccccc1OCCCOc1ccccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2OCCCOc2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.[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])[B].

What is the InChIKey of CID 161107183?

The InChIKey is FIXZZFSSORHKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38B2O6.C15H14Br2O2.C12H24B2O4.B25.B23/c1-24(2)25(3,4)33-28(32-24)20-14-9-11-16-22(20)30-18-13-19-31-23-17-12-10-15-21(23)29-34-26(5,6)27(7,8)35-29;16-12-6-1-3-8-14(12)18-10-5-11-19-15-9-4-2-7-13(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9/h9-12,14-17H,13,18-19H2,1-8H3;1-4,6-9H,5,10-11H2;1-8H3;;.

What are the key properties of CID 161107183?

CID 161107183 has a molecular weight of 1639.22 g/mol, XLogP of -6.84, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161107183 is sourced from PubChem (CID 161107183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).