CID 159259258

C110H80B3Br3N6O10 — CID 159259258

About CID 159259258

CID 159259258 (PubChem CID 159259258) has the molecular formula C110H80B3Br3N6O10 and a molecular weight of 1919.04 g/mol.

Molecular Properties

• Compound Name: CID 159259258
• PubChem CID: 159259258
• Molecular Formula: C110H80B3Br3N6O10
• Molecular Weight: 1919.04 g/mol
• Exact Mass: 1915.38
• IUPAC Name: —
• SMILES: BrB(Br)Br.C.O.[2H]OC[B].c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)c2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccccc2)Oc2ccccc2O4)Oc2ccccc2O5)cc1
• InChI: InChI=1S/C54H34BN3O4.C54H37N3O4.CH3BO.CH4.BBr3.H2O/c1-5-17-35(18-6-1)56(36-19-7-2-8-20-36)39-29-44-54-45(30-39)58(38-23-11-4-12-24-38)43-34-53-51(60-47-26-14-16-28-49(47)62-53)32-41(43)55(54)40-31-50-52(61-48-27-15-13-25-46(48)59-50)33-42(40)57(44)37-21-9-3-10-22-37;1-5-17-38(18-6-1)55(39-19-7-2-8-20-39)44-33-45(56(40-21-9-3-10-22-40)42-29-31-51-53(36-42)60-49-27-15-13-25-47(49)58-51)35-46(34-44)57(41-23-11-4-12-24-41)43-30-32-52-54(37-43)61-50-28-16-14-26-48(50)59-52;2-1-3;;2-1(3)4;/h1-34H;1-37H;3H,1H2;1H4;;1H2/i;;3D
• InChIKey: SOEZYEOWDSHCDD-UHUILSNCSA-N
• XLogP: 30.00
• TPSA: 145.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.04
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159259258?

The IUPAC name of CID 159259258 (CID 159259258) is not available.

What is the SMILES notation for CID 159259258?

The canonical SMILES for CID 159259258 is BrB(Br)Br.C.O.[2H]OC[B].c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)c2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccccc2)Oc2ccccc2O4)Oc2ccccc2O5)cc1.

What is the InChIKey of CID 159259258?

The InChIKey is SOEZYEOWDSHCDD-UHUILSNCSA-N. The full InChI is InChI=1S/C54H34BN3O4.C54H37N3O4.CH3BO.CH4.BBr3.H2O/c1-5-17-35(18-6-1)56(36-19-7-2-8-20-36)39-29-44-54-45(30-39)58(38-23-11-4-12-24-38)43-34-53-51(60-47-26-14-16-28-49(47)62-53)32-41(43)55(54)40-31-50-52(61-48-27-15-13-25-46(48)59-50)33-42(40)57(44)37-21-9-3-10-22-37;1-5-17-38(18-6-1)55(39-19-7-2-8-20-39)44-33-45(56(40-21-9-3-10-22-40)42-29-31-51-53(36-42)60-49-27-15-13-25-47(49)58-51)35-46(34-44)57(41-23-11-4-12-24-41)43-30-32-52-54(37-43)61-50-28-16-14-26-48(50)59-52;2-1-3;;2-1(3)4;/h1-34H;1-37H;3H,1H2;1H4;;1H2/i;;3D;;;.

What are the key properties of CID 159259258?

CID 159259258 has a molecular weight of 1919.04 g/mol, XLogP of 30.00, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159259258 is sourced from PubChem (CID 159259258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).