CID 157309315

C97H109B3BrN12O13S3 — CID 157309315

About CID 157309315

CID 157309315 (PubChem CID 157309315) has the molecular formula C97H109B3BrN12O13S3 and a molecular weight of 1859.55 g/mol.

Molecular Properties

• Compound Name: CID 157309315
• PubChem CID: 157309315
• Molecular Formula: C97H109B3BrN12O13S3
• Molecular Weight: 1859.55 g/mol
• Exact Mass: 1857.69
• IUPAC Name: —
• SMILES: Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(c2ccnc([N+](C)(C)C)c2)OC1(C)C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.[B]
• InChI: InChI=1S/C37H32N5.C29H20BrN3.C14H24BN2O2.C13H21BN2O2.C2H6O3S.2CH4O3S.B/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-13(2)14(3,4)19-15(18-13)11-8-9-16-12(10-11)17(5,6)7;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-5-6(2,3)4;2*1-5(2,3)4;/h4-26H,1-3H3;1-20H;8-10H,1-7H3;7-9H,1-6H3;1-2H3;2*1H3,(H,2,3,4);/q+1;;+1;;;;;/p-2
• InChIKey: DJMYCOTZCJLDGZ-UHFFFAOYSA-L
• XLogP: 15.43
• TPSA: 298.02 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.55
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157309315?

The IUPAC name of CID 157309315 (CID 157309315) is not available.

What is the SMILES notation for CID 157309315?

The canonical SMILES for CID 157309315 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(c2ccnc([N+](C)(C)C)c2)OC1(C)C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.[B].

What is the InChIKey of CID 157309315?

The InChIKey is DJMYCOTZCJLDGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H32N5.C29H20BrN3.C14H24BN2O2.C13H21BN2O2.C2H6O3S.2CH4O3S.B/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-13(2)14(3,4)19-15(18-13)11-8-9-16-12(10-11)17(5,6)7;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-5-6(2,3)4;2*1-5(2,3)4;/h4-26H,1-3H3;1-20H;8-10H,1-7H3;7-9H,1-6H3;1-2H3;2*1H3,(H,2,3,4);/q+1;;+1;;;;;/p-2.

What are the key properties of CID 157309315?

CID 157309315 has a molecular weight of 1859.55 g/mol, XLogP of 15.43, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157309315 is sourced from PubChem (CID 157309315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).