CID 160600785

C130H153B6F9N14O17 — CID 160600785

About CID 160600785

CID 160600785 (PubChem CID 160600785) has the molecular formula C130H153B6F9N14O17 and a molecular weight of 2419.59 g/mol.

Molecular Properties

• Compound Name: CID 160600785
• PubChem CID: 160600785
• Molecular Formula: C130H153B6F9N14O17
• Molecular Weight: 2419.59 g/mol
• Exact Mass: 2419.20
• IUPAC Name: —
• SMILES: C.C.C.C.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(N)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc([N+](=O)[O-])cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(N)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc([N+](=O)[O-])cc32)cc1.[B]B([B])B([B])[B]
• InChI: InChI=1S/C26H26F3N3O5.C26H28F3N3O3.C26H27F3N2O3.C24H27N3O4.C24H29N3O2.4CH4.B6/c1-3-30(4-2)23(33)18-7-5-17(6-8-18)21-16-25(11-13-31(14-12-25)24(34)26(27,28)29)37-22-10-9-19(32(35)36)15-20(21)22;1-3-31(4-2)23(33)18-7-5-17(6-8-18)21-16-25(35-22-10-9-19(30)15-20(21)22)11-13-32(14-12-25)24(34)26(27,28)29;1-3-30(4-2)23(32)19-11-9-18(10-12-19)21-17-25(34-22-8-6-5-7-20(21)22)13-15-31(16-14-25)24(33)26(27,28)29;1-3-26(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)31-22-10-9-19(27(29)30)15-20(21)22;1-3-27(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-26-14-12-24)29-22-10-9-19(25)15-20(21)22;;;;;1-5(2)6(3)4/h5-10,15-16H,3-4,11-14H2,1-2H3;5-10,15-16H,3-4,11-14,30H2,1-2H3;5-12,17H,3-4,13-16H2,1-2H3;5-10,15-16,25H,3-4,11-14H2,1-2H3;5-10,15-16,26H,3-4,11-14,25H2,1-2H3;4*1H4
• InChIKey: GWSPVMHFWVMHLA-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 371.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.59
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 160600785?

The IUPAC name of CID 160600785 (CID 160600785) is not available.

What is the SMILES notation for CID 160600785?

The canonical SMILES for CID 160600785 is C.C.C.C.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(N)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc([N+](=O)[O-])cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(N)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc([N+](=O)[O-])cc32)cc1.[B]B([B])B([B])[B].

What is the InChIKey of CID 160600785?

The InChIKey is GWSPVMHFWVMHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5.C26H28F3N3O3.C26H27F3N2O3.C24H27N3O4.C24H29N3O2.4CH4.B6/c1-3-30(4-2)23(33)18-7-5-17(6-8-18)21-16-25(11-13-31(14-12-25)24(34)26(27,28)29)37-22-10-9-19(32(35)36)15-20(21)22;1-3-31(4-2)23(33)18-7-5-17(6-8-18)21-16-25(35-22-10-9-19(30)15-20(21)22)11-13-32(14-12-25)24(34)26(27,28)29;1-3-30(4-2)23(32)19-11-9-18(10-12-19)21-17-25(34-22-8-6-5-7-20(21)22)13-15-31(16-14-25)24(33)26(27,28)29;1-3-26(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)31-22-10-9-19(27(29)30)15-20(21)22;1-3-27(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-26-14-12-24)29-22-10-9-19(25)15-20(21)22;;;;;1-5(2)6(3)4/h5-10,15-16H,3-4,11-14H2,1-2H3;5-10,15-16H,3-4,11-14,30H2,1-2H3;5-12,17H,3-4,13-16H2,1-2H3;5-10,15-16,25H,3-4,11-14H2,1-2H3;5-10,15-16,26H,3-4,11-14,25H2,1-2H3;4*1H4;.

What are the key properties of CID 160600785?

CID 160600785 has a molecular weight of 2419.59 g/mol, XLogP of 22.22, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160600785 is sourced from PubChem (CID 160600785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).