CID 158851545

C100H105B2BrCl2F3K3N16O15P — CID 158851545

About CID 158851545

CID 158851545 (PubChem CID 158851545) has the molecular formula C100H105B2BrCl2F3K3N16O15P and a molecular weight of 2148.73 g/mol.

Molecular Properties

• Compound Name: CID 158851545
• PubChem CID: 158851545
• Molecular Formula: C100H105B2BrCl2F3K3N16O15P
• Molecular Weight: 2148.73 g/mol
• Exact Mass: 2145.53
• IUPAC Name: —
• SMILES: C.CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.Clc1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)ccn1.Clc1cc(-c2cncc(Br)c2)ccn1.Fc1ccccc1-c1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)ccn1.O=[P+]([O-])O[O-].OCCn1cc(-c2cncc(-c3ccnc(-c4ccccc4F)c3)c2)cn1.O[B]Oc1ccccc1F.[K+].[K][K]
• InChI: InChI=1S/C26H25FN4O2.C21H17FN4O.C20H21ClN4O2.C16H27BN2O4.C10H6BrClN2.C6H5BFO2.CH4.3K.HO4P/c27-24-6-2-1-5-23(24)25-14-19(8-9-29-25)20-13-21(16-28-15-20)22-17-30-31(18-22)10-12-33-26-7-3-4-11-32-26;22-20-4-2-1-3-19(20)21-10-15(5-6-24-21)16-9-17(12-23-11-16)18-13-25-26(14-18)7-8-27;21-19-10-15(4-5-23-19)16-9-17(12-22-11-16)18-13-24-25(14-18)6-8-27-20-3-1-2-7-26-20;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-5-3-1-2-4-6(5)10-7-9;;;;;1-4-5(2)3/h1-2,5-6,8-9,13-18,26H,3-4,7,10-12H2;1-6,9-14,27H,7-8H2;4-5,9-14,20H,1-3,6-8H2;11-12,14H,5-10H2,1-4H3;1-6H;1-4,9H;1H4;;;;1H/q;;;;;;;;;+1;/p-1
• InChIKey: CFAAFLXXTZCZDV-UHFFFAOYSA-M
• XLogP: 14.56
• TPSA: 370.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.73
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158851545?

The IUPAC name of CID 158851545 (CID 158851545) is not available.

What is the SMILES notation for CID 158851545?

The canonical SMILES for CID 158851545 is C.CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.Clc1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)ccn1.Clc1cc(-c2cncc(Br)c2)ccn1.Fc1ccccc1-c1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)ccn1.O=[P+]([O-])O[O-].OCCn1cc(-c2cncc(-c3ccnc(-c4ccccc4F)c3)c2)cn1.O[B]Oc1ccccc1F.[K+].[K][K].

What is the InChIKey of CID 158851545?

The InChIKey is CFAAFLXXTZCZDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25FN4O2.C21H17FN4O.C20H21ClN4O2.C16H27BN2O4.C10H6BrClN2.C6H5BFO2.CH4.3K.HO4P/c27-24-6-2-1-5-23(24)25-14-19(8-9-29-25)20-13-21(16-28-15-20)22-17-30-31(18-22)10-12-33-26-7-3-4-11-32-26;22-20-4-2-1-3-19(20)21-10-15(5-6-24-21)16-9-17(12-23-11-16)18-13-25-26(14-18)7-8-27;21-19-10-15(4-5-23-19)16-9-17(12-22-11-16)18-13-24-25(14-18)6-8-27-20-3-1-2-7-26-20;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-5-3-1-2-4-6(5)10-7-9;;;;;1-4-5(2)3/h1-2,5-6,8-9,13-18,26H,3-4,7,10-12H2;1-6,9-14,27H,7-8H2;4-5,9-14,20H,1-3,6-8H2;11-12,14H,5-10H2,1-4H3;1-6H;1-4,9H;1H4;;;;1H/q;;;;;;;;;+1;/p-1.

What are the key properties of CID 158851545?

CID 158851545 has a molecular weight of 2148.73 g/mol, XLogP of 14.56, 27 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158851545 is sourced from PubChem (CID 158851545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).