CID 160801718

C112H130BCl12FN19O14 — CID 160801718

About CID 160801718

CID 160801718 (PubChem CID 160801718) has the molecular formula C112H130BCl12FN19O14 and a molecular weight of 2421.64 g/mol.

Molecular Properties

• Compound Name: CID 160801718
• PubChem CID: 160801718
• Molecular Formula: C112H130BCl12FN19O14
• Molecular Weight: 2421.64 g/mol
• Exact Mass: 2414.64
• IUPAC Name: —
• SMILES: C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1N.Cc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F
• InChI: InChI=1S/C27H33Cl2N5O3.C17H16Cl3N3O2.2C17H15Cl2N3O2.C10H20N2O2.C10H15N.C6H5BFO2.C6H3Cl3N2O.2CH4/c1-15(2)18-10-8-9-16(3)21(18)34-24-19(13-20(28)22(29)30-24)23(31-25(34)35)33-12-11-32(14-17(33)4)26(36)37-27(5,6)7;1-8(2)10-6-4-5-9(3)13(10)21-17(25)23-16(24)11-7-12(18)15(20)22-14(11)19;2*1-8(2)10-6-4-5-9(3)13(10)22-15-11(16(23)21-17(22)24)7-12(18)14(19)20-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)9-6-4-5-8(3)10(9)11;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;;/h8-10,13,15,17H,11-12,14H2,1-7H3;4-8H,1-3H3,(H2,21,23,24,25);2*4-8H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-7H,11H2,1-3H3;1-4,9H;1H,(H2,10,12);2*1H4/t17-;;;;8-;;;;;/m0...0...../s1
• InChIKey: VIIRKAXADQQHPR-OAJPCXEWSA-N
• XLogP: 27.09
• TPSA: 440.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.64
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160801718?

The IUPAC name of CID 160801718 (CID 160801718) is not available.

What is the SMILES notation for CID 160801718?

The canonical SMILES for CID 160801718 is C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1cccc(C(C)C)c1N.Cc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.

What is the InChIKey of CID 160801718?

The InChIKey is VIIRKAXADQQHPR-OAJPCXEWSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3.C17H16Cl3N3O2.2C17H15Cl2N3O2.C10H20N2O2.C10H15N.C6H5BFO2.C6H3Cl3N2O.2CH4/c1-15(2)18-10-8-9-16(3)21(18)34-24-19(13-20(28)22(29)30-24)23(31-25(34)35)33-12-11-32(14-17(33)4)26(36)37-27(5,6)7;1-8(2)10-6-4-5-9(3)13(10)21-17(25)23-16(24)11-7-12(18)15(20)22-14(11)19;2*1-8(2)10-6-4-5-9(3)13(10)22-15-11(16(23)21-17(22)24)7-12(18)14(19)20-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)9-6-4-5-8(3)10(9)11;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;;/h8-10,13,15,17H,11-12,14H2,1-7H3;4-8H,1-3H3,(H2,21,23,24,25);2*4-8H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-7H,11H2,1-3H3;1-4,9H;1H,(H2,10,12);2*1H4/t17-;;;;8-;;;;;/m0...0...../s1.

What are the key properties of CID 160801718?

CID 160801718 has a molecular weight of 2421.64 g/mol, XLogP of 27.09, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160801718 is sourced from PubChem (CID 160801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).