CID 158197382

C141H158BBrF12N7NaO17S4 — CID 158197382

About CID 158197382

CID 158197382 (PubChem CID 158197382) has the molecular formula C141H158BBrF12N7NaO17S4 and a molecular weight of 2692.80 g/mol.

Molecular Properties

• Compound Name: CID 158197382
• PubChem CID: 158197382
• Molecular Formula: C141H158BBrF12N7NaO17S4
• Molecular Weight: 2692.80 g/mol
• Exact Mass: 2689.96
• IUPAC Name: —
• SMILES: CC1CCCO1.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CC(=O)NCC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCNCC2.COc1ccc2c(c1)CCNCC2.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.[B]C1CCCO1.[Na+].[OH-]
• InChI: InChI=1S/C26H26F3NO3S.C24H22F3NO3S.C23H22F3NOS.C22H20F3NOS.C11H13NO2.2C11H15NO.C5H10O.C4H7BO.C4H7BrO2.Na.H2O/c1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26;23-22(24,25)18-4-1-16(2-5-18)21-8-7-20(28-21)14-26-11-9-15-3-6-19(27)13-17(15)10-12-26;1-14-10-3-2-8-4-5-12-11(13)7-9(8)6-10;2*1-13-11-3-2-9-4-6-12-7-5-10(9)8-11;1-5-3-2-4-6-5;5-4-2-1-3-6-4;1-2-7-4(6)3-5;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;2-3,6H,4-5,7H2,1H3,(H,12,13);2*2-3,8,12H,4-7H2,1H3;5H,2-4H2,1H3;4H,1-3H2;2-3H2,1H3;;1H2/q;;;;;;;;;;+1;/p-1
• InChIKey: DEDGWQXCAHKREM-UHFFFAOYSA-M
• XLogP: 26.18
• TPSA: 280.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.80
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158197382?

The IUPAC name of CID 158197382 (CID 158197382) is not available.

What is the SMILES notation for CID 158197382?

The canonical SMILES for CID 158197382 is CC1CCCO1.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CC(=O)NCC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCNCC2.COc1ccc2c(c1)CCNCC2.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.[B]C1CCCO1.[Na+].[OH-].

What is the InChIKey of CID 158197382?

The InChIKey is DEDGWQXCAHKREM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3NO3S.C24H22F3NO3S.C23H22F3NOS.C22H20F3NOS.C11H13NO2.2C11H15NO.C5H10O.C4H7BO.C4H7BrO2.Na.H2O/c1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26;23-22(24,25)18-4-1-16(2-5-18)21-8-7-20(28-21)14-26-11-9-15-3-6-19(27)13-17(15)10-12-26;1-14-10-3-2-8-4-5-12-11(13)7-9(8)6-10;2*1-13-11-3-2-9-4-6-12-7-5-10(9)8-11;1-5-3-2-4-6-5;5-4-2-1-3-6-4;1-2-7-4(6)3-5;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;2-3,6H,4-5,7H2,1H3,(H,12,13);2*2-3,8,12H,4-7H2,1H3;5H,2-4H2,1H3;4H,1-3H2;2-3H2,1H3;;1H2/q;;;;;;;;;;+1;/p-1.

What are the key properties of CID 158197382?

CID 158197382 has a molecular weight of 2692.80 g/mol, XLogP of 26.18, 25 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158197382 is sourced from PubChem (CID 158197382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).