CID 158910714

C69H113B2Cl8N15O7 — CID 158910714

About CID 158910714

CID 158910714 (PubChem CID 158910714) has the molecular formula C69H113B2Cl8N15O7 and a molecular weight of 1571.02 g/mol.

Molecular Properties

• Compound Name: CID 158910714
• PubChem CID: 158910714
• Molecular Formula: C69H113B2Cl8N15O7
• Molecular Weight: 1571.02 g/mol
• Exact Mass: 1566.67
• IUPAC Name: —
• SMILES: C.C.C.Cl.Cl.Nc1cc(Cl)cnc1N.Nc1ncc(Cl)cc1NC1CCN(C2CCCCCCC2)CC1.Nc1ncc(Cl)cc1[N+](=O)[O-].O=C(Cl)CC(=O)Cl.O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(Cl)cnc2N1.O=C1CCN(C2CCCCCCC2)CC1.[2H][B].[B]C.[H][H]
• InChI: InChI=1S/C21H29ClN4O2.C18H29ClN4.C13H23NO.C5H4ClN3O2.C5H6ClN3.C3H2Cl2O2.CH3B.3CH4.BH.2ClH.H2/c22-15-12-18-21(23-14-15)24-19(27)13-20(28)26(18)17-8-10-25(11-9-17)16-6-4-2-1-3-5-7-16;19-14-12-17(18(20)21-13-14)22-15-8-10-23(11-9-15)16-6-4-2-1-3-5-7-16;15-13-8-10-14(11-9-13)12-6-4-2-1-3-5-7-12;6-3-1-4(9(10)11)5(7)8-2-3;6-3-1-4(7)5(8)9-2-3;4-2(6)1-3(5)7;1-2;;;;;;;/h12,14,16-17H,1-11,13H2,(H,23,24,27);12-13,15-16,22H,1-11H2,(H2,20,21);12H,1-11H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);1H2;1H3;3*1H4;4*1H/i;;;;;;;;;;1D
• InChIKey: XGKYKFRNCLRESO-KTKLTATFSA-N
• XLogP: 16.64
• TPSA: 321.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.02
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158910714?

The IUPAC name of CID 158910714 (CID 158910714) is not available.

What is the SMILES notation for CID 158910714?

The canonical SMILES for CID 158910714 is C.C.C.Cl.Cl.Nc1cc(Cl)cnc1N.Nc1ncc(Cl)cc1NC1CCN(C2CCCCCCC2)CC1.Nc1ncc(Cl)cc1[N+](=O)[O-].O=C(Cl)CC(=O)Cl.O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(Cl)cnc2N1.O=C1CCN(C2CCCCCCC2)CC1.[2H][B].[B]C.[H][H].

What is the InChIKey of CID 158910714?

The InChIKey is XGKYKFRNCLRESO-KTKLTATFSA-N. The full InChI is InChI=1S/C21H29ClN4O2.C18H29ClN4.C13H23NO.C5H4ClN3O2.C5H6ClN3.C3H2Cl2O2.CH3B.3CH4.BH.2ClH.H2/c22-15-12-18-21(23-14-15)24-19(27)13-20(28)26(18)17-8-10-25(11-9-17)16-6-4-2-1-3-5-7-16;19-14-12-17(18(20)21-13-14)22-15-8-10-23(11-9-15)16-6-4-2-1-3-5-7-16;15-13-8-10-14(11-9-13)12-6-4-2-1-3-5-7-12;6-3-1-4(9(10)11)5(7)8-2-3;6-3-1-4(7)5(8)9-2-3;4-2(6)1-3(5)7;1-2;;;;;;;/h12,14,16-17H,1-11,13H2,(H,23,24,27);12-13,15-16,22H,1-11H2,(H2,20,21);12H,1-11H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);1H2;1H3;3*1H4;4*1H/i;;;;;;;;;;1D;;;.

What are the key properties of CID 158910714?

CID 158910714 has a molecular weight of 1571.02 g/mol, XLogP of 16.64, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158910714 is sourced from PubChem (CID 158910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).