CID 160557287

C61H62BCl2F4N8O19P2 — CID 160557287

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCP(=O)(O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCP(=O)(O)O.[B]
InChIInChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C2H8NO3P.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(35)21-14-33(23-11-19(7-8-20(21)23)42-26(37)6-3-9-43(39,40)41)15-25(36)34-13-18(30)10-24(34)28(38)32-12-17-4-2-5-22(29)27(17)31;3-1-2-7(4,5)6;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,7-8,11,14,18,24H,3,6,9-10,12-13,15H2,1H3,(H,32,38)(H2,39,40,41);1-3H2,(H2,4,5,6);/t19-,27+;18-,24+;;/m11../s1
InChIKeyWMJNSEPVQLKUMR-VKXIKMFSSA-N
MW1430.86 g/mol
LogP7.87
Rot. Bonds22

About CID 160557287

CID 160557287 (PubChem CID 160557287) has the molecular formula C61H62BCl2F4N8O19P2 and a molecular weight of 1430.86 g/mol.

Molecular Properties

Compound NameCID 160557287
PubChem CID160557287
Molecular FormulaC61H62BCl2F4N8O19P2
Molecular Weight1430.86 g/mol
Exact Mass1429.30
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCP(=O)(O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCP(=O)(O)O.[B]
InChIInChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C2H8NO3P.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(35)21-14-33(23-11-19(7-8-20(21)23)42-26(37)6-3-9-43(39,40)41)15-25(36)34-13-18(30)10-24(34)28(38)32-12-17-4-2-5-22(29)27(17)31;3-1-2-7(4,5)6;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,7-8,11,14,18,24H,3,6,9-10,12-13,15H2,1H3,(H,32,38)(H2,39,40,41);1-3H2,(H2,4,5,6);/t19-,27+;18-,24+;;/m11../s1
InChIKeyWMJNSEPVQLKUMR-VKXIKMFSSA-N
XLogP7.87
TPSA388.87 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.86
LogP ≤ 57.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160557287?
The IUPAC name of CID 160557287 (CID 160557287) is not available.
What is the SMILES notation for CID 160557287?
The canonical SMILES for CID 160557287 is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCP(=O)(O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCP(=O)(O)O.[B].
What is the InChIKey of CID 160557287?
The InChIKey is WMJNSEPVQLKUMR-VKXIKMFSSA-N. The full InChI is InChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C2H8NO3P.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(35)21-14-33(23-11-19(7-8-20(21)23)42-26(37)6-3-9-43(39,40)41)15-25(36)34-13-18(30)10-24(34)28(38)32-12-17-4-2-5-22(29)27(17)31;3-1-2-7(4,5)6;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,7-8,11,14,18,24H,3,6,9-10,12-13,15H2,1H3,(H,32,38)(H2,39,40,41);1-3H2,(H2,4,5,6);/t19-,27+;18-,24+;;/m11../s1.
What are the key properties of CID 160557287?
CID 160557287 has a molecular weight of 1430.86 g/mol, XLogP of 7.87, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160557287 is sourced from PubChem (CID 160557287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).