CID 158336108

C159H115B3Br5Cl5N10O10P — CID 158336108

About CID 158336108

CID 158336108 (PubChem CID 158336108) has the molecular formula C159H115B3Br5Cl5N10O10P and a molecular weight of 2965.92 g/mol.

Molecular Properties

• Compound Name: CID 158336108
• PubChem CID: 158336108
• Molecular Formula: C159H115B3Br5Cl5N10O10P
• Molecular Weight: 2965.92 g/mol
• Exact Mass: 2957.32
• IUPAC Name: —
• SMILES: Brc1ccc2c(c1)Cc1ccccc1-2.Brc1ccc2c(c1)Cc1ccccc1-2.Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1Br.OB(O)c1ccccc1.OB(O)c1ccccc1.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H21N.C18H13BNO2.C18H15P.2C16H11ClN2.2C13H9Br.C12H8BrNO2.2C6H7BO2.C6H3Br2NO2.C4HCl3N2/c1-2-9-25(10-3-1)32-30-13-7-6-12-28(30)29-20-22(15-17-31(29)32)21-14-16-27-24(18-21)19-23-8-4-5-11-26(23)27;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13;2*14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9;2*8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11;5-2-1-3(6)9-4(7)8-2/h1-18,20H,19H2;1-12,21H;1-15H;2*1-11H;2*1-6,8H,7H2;1-8H;2*1-5,8-9H;1-3H;1H
• InChIKey: ZFRZFEWONRDHKL-UHFFFAOYSA-N
• XLogP: 40.44
• TPSA: 283.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2965.92
LogP ≤ 5	40.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158336108?

The IUPAC name of CID 158336108 (CID 158336108) is not available.

What is the SMILES notation for CID 158336108?

The canonical SMILES for CID 158336108 is Brc1ccc2c(c1)Cc1ccccc1-2.Brc1ccc2c(c1)Cc1ccccc1-2.Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1.O=[N+]([O-])c1cc(Br)ccc1Br.OB(O)c1ccccc1.OB(O)c1ccccc1.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 158336108?

The InChIKey is ZFRZFEWONRDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N.C18H13BNO2.C18H15P.2C16H11ClN2.2C13H9Br.C12H8BrNO2.2C6H7BO2.C6H3Br2NO2.C4HCl3N2/c1-2-9-25(10-3-1)32-30-13-7-6-12-28(30)29-20-22(15-17-31(29)32)21-14-16-27-24(18-21)19-23-8-4-5-11-26(23)27;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13;2*14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9;2*8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11;5-2-1-3(6)9-4(7)8-2/h1-18,20H,19H2;1-12,21H;1-15H;2*1-11H;2*1-6,8H,7H2;1-8H;2*1-5,8-9H;1-3H;1H.

What are the key properties of CID 158336108?

CID 158336108 has a molecular weight of 2965.92 g/mol, XLogP of 40.44, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158336108 is sourced from PubChem (CID 158336108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).