CID 162216562

C69H76B4BrN2O8 — CID 162216562

About CID 162216562

CID 162216562 (PubChem CID 162216562) has the molecular formula C69H76B4BrN2O8 and a molecular weight of 1184.52 g/mol.

Molecular Properties

• Compound Name: CID 162216562
• PubChem CID: 162216562
• Molecular Formula: C69H76B4BrN2O8
• Molecular Weight: 1184.52 g/mol
• Exact Mass: 1183.52
• IUPAC Name: —
• SMILES: Brc1cccc2c1oc1ccc(-n3c4ccccc4c4ccccc43)cc12.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccc(-n4c5ccccc5c5ccccc54)cc23)OC1(C)C.[B]
• InChI: InChI=1S/C30H26BNO3.C24H14BrNO.C12H24B2O4.3CH4.B/c1-29(2)30(3,4)35-31(34-29)24-13-9-12-22-23-18-19(16-17-27(23)33-28(22)24)32-25-14-7-5-10-20(25)21-11-6-8-15-26(21)32;25-20-9-5-8-18-19-14-15(12-13-23(19)27-24(18)20)26-21-10-3-1-6-16(21)17-7-2-4-11-22(17)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h5-18H,1-4H3;1-14H;1-8H3;3*1H4
• InChIKey: HCMTYDPCVODOCU-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 91.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.52
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162216562?

The IUPAC name of CID 162216562 (CID 162216562) is not available.

What is the SMILES notation for CID 162216562?

The canonical SMILES for CID 162216562 is Brc1cccc2c1oc1ccc(-n3c4ccccc4c4ccccc43)cc12.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccc(-n4c5ccccc5c5ccccc54)cc23)OC1(C)C.[B].

What is the InChIKey of CID 162216562?

The InChIKey is HCMTYDPCVODOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BNO3.C24H14BrNO.C12H24B2O4.3CH4.B/c1-29(2)30(3,4)35-31(34-29)24-13-9-12-22-23-18-19(16-17-27(23)33-28(22)24)32-25-14-7-5-10-20(25)21-11-6-8-15-26(21)32;25-20-9-5-8-18-19-14-15(12-13-23(19)27-24(18)20)26-21-10-3-1-6-16(21)17-7-2-4-11-22(17)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h5-18H,1-4H3;1-14H;1-8H3;3*1H4;.

What are the key properties of CID 162216562?

CID 162216562 has a molecular weight of 1184.52 g/mol, XLogP of 18.20, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162216562 is sourced from PubChem (CID 162216562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).