CID 158111814

C135H93B2Br3ClIN7O4 — CID 158111814

About CID 158111814

CID 158111814 (PubChem CID 158111814) has the molecular formula C135H93B2Br3ClIN7O4 and a molecular weight of 2300.97 g/mol.

Molecular Properties

• Compound Name: CID 158111814
• PubChem CID: 158111814
• Molecular Formula: C135H93B2Br3ClIN7O4
• Molecular Weight: 2300.97 g/mol
• Exact Mass: 2296.38
• IUPAC Name: —
• SMILES: Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc2c(c1)-c1ccccc1C2.Clc1nc(-c2ccccc2)c2ccccc2n1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.O[B]Oc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6[nH]c7ccccc7c6c5)cc4)ccc32)cc1
• InChI: InChI=1S/C36H24N2.C24H17BNO2.C24H16BrN.C18H14BNO2.C14H9ClN2.C13H9Br.C6H4BrI/c1-2-8-28(9-3-1)38-35-13-7-5-11-30(35)32-23-27(19-21-36(32)38)25-16-14-24(15-17-25)26-18-20-34-31(22-26)29-10-4-6-12-33(29)37-34;27-25-28-20-13-10-17(11-14-20)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)19-6-2-1-3-7-19;25-19-13-10-17(11-14-19)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20;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;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;7-5-1-3-6(8)4-2-5/h1-23,37H;1-16,27H;1-16H;1-12,21-22H;1-9H;1-6,8H,7H2;1-4H
• InChIKey: IQCLCZDCJFGUNR-UHFFFAOYSA-N
• XLogP: 35.81
• TPSA: 131.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2300.97
LogP ≤ 5	35.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158111814?

The IUPAC name of CID 158111814 (CID 158111814) is not available.

What is the SMILES notation for CID 158111814?

The canonical SMILES for CID 158111814 is Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc2c(c1)-c1ccccc1C2.Clc1nc(-c2ccccc2)c2ccccc2n1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.O[B]Oc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6[nH]c7ccccc7c6c5)cc4)ccc32)cc1.

What is the InChIKey of CID 158111814?

The InChIKey is IQCLCZDCJFGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.C24H17BNO2.C24H16BrN.C18H14BNO2.C14H9ClN2.C13H9Br.C6H4BrI/c1-2-8-28(9-3-1)38-35-13-7-5-11-30(35)32-23-27(19-21-36(32)38)25-16-14-24(15-17-25)26-18-20-34-31(22-26)29-10-4-6-12-33(29)37-34;27-25-28-20-13-10-17(11-14-20)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)19-6-2-1-3-7-19;25-19-13-10-17(11-14-19)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20;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;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;7-5-1-3-6(8)4-2-5/h1-23,37H;1-16,27H;1-16H;1-12,21-22H;1-9H;1-6,8H,7H2;1-4H.

What are the key properties of CID 158111814?

CID 158111814 has a molecular weight of 2300.97 g/mol, XLogP of 35.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158111814 is sourced from PubChem (CID 158111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).