CID 162152338

C67H77BCl2F4N8NaO21P2 — CID 162152338

IUPAC—
SMILESC.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.CC1CCCO1.NCCP(=O)(O)O.[B].[Na+].[OH-]
InChIInChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C5H10O.C2H8NO3P.CH4.B.Na.H2O/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;1-5-3-2-4-6-5;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);5H,2-4H2,1H3;1-3H2,(H2,4,5,6);1H4;;;1H2/q;;;;;;+1;/p-1/t19-,27+;18-,24+;;;;;;/m11....../s1
InChIKeyZETIZVNXGOJDGZ-QWTNYLTPSA-M
MW1573.04 g/mol
LogP6.52
Rot. Bonds22

About CID 162152338

CID 162152338 (PubChem CID 162152338) has the molecular formula C67H77BCl2F4N8NaO21P2 and a molecular weight of 1573.04 g/mol.

Molecular Properties

Compound NameCID 162152338
PubChem CID162152338
Molecular FormulaC67H77BCl2F4N8NaO21P2
Molecular Weight1573.04 g/mol
Exact Mass1571.40
IUPAC Name—
SMILESC.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.CC1CCCO1.NCCP(=O)(O)O.[B].[Na+].[OH-]
InChIInChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C5H10O.C2H8NO3P.CH4.B.Na.H2O/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;1-5-3-2-4-6-5;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);5H,2-4H2,1H3;1-3H2,(H2,4,5,6);1H4;;;1H2/q;;;;;;+1;/p-1/t19-,27+;18-,24+;;;;;;/m11....../s1
InChIKeyZETIZVNXGOJDGZ-QWTNYLTPSA-M
XLogP6.52
TPSA428.10 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.04
LogP ≤ 56.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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 162152338?
The IUPAC name of CID 162152338 (CID 162152338) is not available.
What is the SMILES notation for CID 162152338?
The canonical SMILES for CID 162152338 is C.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.CC1CCCO1.NCCP(=O)(O)O.[B].[Na+].[OH-].
What is the InChIKey of CID 162152338?
The InChIKey is ZETIZVNXGOJDGZ-QWTNYLTPSA-M. The full InChI is InChI=1S/C31H25ClF2N4O8.C28H29ClF2N3O8P.C5H10O.C2H8NO3P.CH4.B.Na.H2O/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;1-5-3-2-4-6-5;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);5H,2-4H2,1H3;1-3H2,(H2,4,5,6);1H4;;;1H2/q;;;;;;+1;/p-1/t19-,27+;18-,24+;;;;;;/m11....../s1.
What are the key properties of CID 162152338?
CID 162152338 has a molecular weight of 1573.04 g/mol, XLogP of 6.52, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162152338 is sourced from PubChem (CID 162152338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).