CID 161227065

C140H103B2Br10Cl3N9O5 — CID 161227065

About CID 161227065

CID 161227065 (PubChem CID 161227065) has the molecular formula C140H103B2Br10Cl3N9O5 and a molecular weight of 2918.44 g/mol.

Molecular Properties

• Compound Name: CID 161227065
• PubChem CID: 161227065
• Molecular Formula: C140H103B2Br10Cl3N9O5
• Molecular Weight: 2918.44 g/mol
• Exact Mass: 2905.92
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]c3ccc(Br)cc3c2c1.Brc1cccc(-c2cc(-c3cccc(Br)c3)nc(-c3cccc(Br)c3)n2)c1.C.CC(=O)c1cccc(Br)c1.CC(Cl)Cl.Cl.O=C(/C=C/c1cccc(Br)c1)c1cccc(Br)c1.O=Cc1cccc(Br)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.[B].[H]/N=C(\N)c1cccc(Br)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c5c4)ccc32)cc1
• InChI: InChI=1S/C48H31N3.C22H13Br3N2.C18H14BNO2.C15H10Br2O.C12H7Br2N.C8H7BrO.C7H7BrN2.C7H5BrO.C2H4Cl2.CH4.B.ClH/c1-3-11-35(12-4-1)50-45-17-9-7-15-37(45)41-29-33(21-25-47(41)50)31-19-23-43-39(27-31)40-28-32(20-24-44(40)49-43)34-22-26-48-42(30-34)38-16-8-10-18-46(38)51(48)36-13-5-2-6-14-36;23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)27-22(26-20)16-6-3-9-19(25)12-16;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;16-13-5-1-3-11(9-13)7-8-15(18)12-4-2-6-14(17)10-12;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-6(10)7-3-2-4-8(9)5-7;8-6-3-1-2-5(4-6)7(9)10;8-7-3-1-2-6(4-7)5-9;1-2(3)4;;;/h1-30,49H;1-13H;1-12,21-22H;1-10H;1-6,15H;2-5H,1H3;1-4H,(H3,9,10);1-5H;2H,1H3;1H4;;1H/b;;;8-7+
• InChIKey: LVTBOGFQBRDCIY-ZCNLDSQFSA-N
• XLogP: 42.17
• TPSA: 213.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2918.44
LogP ≤ 5	42.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161227065?

The IUPAC name of CID 161227065 (CID 161227065) is not available.

What is the SMILES notation for CID 161227065?

The canonical SMILES for CID 161227065 is Brc1ccc2[nH]c3ccc(Br)cc3c2c1.Brc1cccc(-c2cc(-c3cccc(Br)c3)nc(-c3cccc(Br)c3)n2)c1.C.CC(=O)c1cccc(Br)c1.CC(Cl)Cl.Cl.O=C(/C=C/c1cccc(Br)c1)c1cccc(Br)c1.O=Cc1cccc(Br)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.[B].[H]/N=C(\N)c1cccc(Br)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c5c4)ccc32)cc1.

What is the InChIKey of CID 161227065?

The InChIKey is LVTBOGFQBRDCIY-ZCNLDSQFSA-N. The full InChI is InChI=1S/C48H31N3.C22H13Br3N2.C18H14BNO2.C15H10Br2O.C12H7Br2N.C8H7BrO.C7H7BrN2.C7H5BrO.C2H4Cl2.CH4.B.ClH/c1-3-11-35(12-4-1)50-45-17-9-7-15-37(45)41-29-33(21-25-47(41)50)31-19-23-43-39(27-31)40-28-32(20-24-44(40)49-43)34-22-26-48-42(30-34)38-16-8-10-18-46(38)51(48)36-13-5-2-6-14-36;23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)27-22(26-20)16-6-3-9-19(25)12-16;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;16-13-5-1-3-11(9-13)7-8-15(18)12-4-2-6-14(17)10-12;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-6(10)7-3-2-4-8(9)5-7;8-6-3-1-2-5(4-6)7(9)10;8-7-3-1-2-6(4-7)5-9;1-2(3)4;;;/h1-30,49H;1-13H;1-12,21-22H;1-10H;1-6,15H;2-5H,1H3;1-4H,(H3,9,10);1-5H;2H,1H3;1H4;;1H/b;;;8-7+;;;;;;;;.

What are the key properties of CID 161227065?

CID 161227065 has a molecular weight of 2918.44 g/mol, XLogP of 42.17, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161227065 is sourced from PubChem (CID 161227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).