CID 158625081

C138H131B4Br6ClCuN8O7 — CID 158625081

About CID 158625081

CID 158625081 (PubChem CID 158625081) has the molecular formula C138H131B4Br6ClCuN8O7 and a molecular weight of 2635.29 g/mol.

Molecular Properties

• Compound Name: CID 158625081
• PubChem CID: 158625081
• Molecular Formula: C138H131B4Br6ClCuN8O7
• Molecular Weight: 2635.29 g/mol
• Exact Mass: 2627.46
• IUPAC Name: —
• SMILES: Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.Brc1cc(Br)cc(Br)c1.Brc1cncc(Br)c1.C.C.C.C.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.Cl[Cu].[B].c1ccc2c(c1)[nH]c1ccccc12
• InChI: InChI=1S/2C36H31BN2O2.C30H19BrN2.C12H9N.C9H19BO3.C6H3Br3.C5H3Br2N.4CH4.B.ClH.Cu/c2*1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-4-1-5(8)3-6(9)2-4;6-4-1-5(7)3-8-2-4;;;;;;;/h2*5-23H,1-4H3;1-19H;1-8,13H;7H,1-6H3;1-3H;1-3H;4*1H4;;1H;/q;;;;;;;;;;;;;+1/p-1
• InChIKey: HOCIRGUAZJJEEC-UHFFFAOYSA-M
• XLogP: 39.76
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2635.29
LogP ≤ 5	39.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158625081?

The IUPAC name of CID 158625081 (CID 158625081) is not available.

What is the SMILES notation for CID 158625081?

The canonical SMILES for CID 158625081 is Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.Brc1cc(Br)cc(Br)c1.Brc1cncc(Br)c1.C.C.C.C.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.Cl[Cu].[B].c1ccc2c(c1)[nH]c1ccccc12.

What is the InChIKey of CID 158625081?

The InChIKey is HOCIRGUAZJJEEC-UHFFFAOYSA-M. The full InChI is InChI=1S/2C36H31BN2O2.C30H19BrN2.C12H9N.C9H19BO3.C6H3Br3.C5H3Br2N.4CH4.B.ClH.Cu/c2*1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-4-1-5(8)3-6(9)2-4;6-4-1-5(7)3-8-2-4;;;;;;;/h2*5-23H,1-4H3;1-19H;1-8,13H;7H,1-6H3;1-3H;1-3H;4*1H4;;1H;/q;;;;;;;;;;;;;+1/p-1.

What are the key properties of CID 158625081?

CID 158625081 has a molecular weight of 2635.29 g/mol, XLogP of 39.76, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158625081 is sourced from PubChem (CID 158625081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).