CID 162210334

C77H87BBrF18N16O12 — CID 162210334

IUPAC—
SMILESC=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C.Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1C(=O)O.Cc1cc([B]O)n(C)n1.NCC(=O)NCC(F)(F)F.O
InChIInChI=1S/C22H25F3N4O3.C18H18F3N3O3.C17H16F3N3O3.C8H9F3N2.C5H8BN2O.C4H7F3N2O.C3H2BrF3.H2O/c1-13-9-15(17-11-21(3,32-28-17)19-10-14(2)27-29(19)4)5-6-16(13)18(30)7-8-20(31)26-12-22(23,24)25;1-10-7-11(5-6-12(10)16(25)26-4)13-9-17(2,27-23-13)15-8-14(18(19,20)21)22-24(15)3;1-9-6-10(4-5-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;5-4(6,7)2-9-3(10)1-8;1-2(4)3(5,6)7;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);5-8H,9H2,1-4H3;4-7H,8H2,1-3H3,(H,24,25);4H,2H2,1,3H3;3,9H,1-2H3;1-2,8H2,(H,9,10);1H2;1H2
InChIKeyNAHOFDYLXCYSPP-UHFFFAOYSA-N
MW1861.32 g/mol
LogP13.30
Rot. Bonds17

About CID 162210334

CID 162210334 (PubChem CID 162210334) has the molecular formula C77H87BBrF18N16O12 and a molecular weight of 1861.32 g/mol.

Molecular Properties

Compound NameCID 162210334
PubChem CID162210334
Molecular FormulaC77H87BBrF18N16O12
Molecular Weight1861.32 g/mol
Exact Mass1859.57
IUPAC Name—
SMILESC=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C.Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1C(=O)O.Cc1cc([B]O)n(C)n1.NCC(=O)NCC(F)(F)F.O
InChIInChI=1S/C22H25F3N4O3.C18H18F3N3O3.C17H16F3N3O3.C8H9F3N2.C5H8BN2O.C4H7F3N2O.C3H2BrF3.H2O/c1-13-9-15(17-11-21(3,32-28-17)19-10-14(2)27-29(19)4)5-6-16(13)18(30)7-8-20(31)26-12-22(23,24)25;1-10-7-11(5-6-12(10)16(25)26-4)13-9-17(2,27-23-13)15-8-14(18(19,20)21)22-24(15)3;1-9-6-10(4-5-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;5-4(6,7)2-9-3(10)1-8;1-2(4)3(5,6)7;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);5-8H,9H2,1-4H3;4-7H,8H2,1-3H3,(H,24,25);4H,2H2,1,3H3;3,9H,1-2H3;1-2,8H2,(H,9,10);1H2;1H2
InChIKeyNAHOFDYLXCYSPP-UHFFFAOYSA-N
XLogP13.30
TPSA370.49 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.32
LogP ≤ 513.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162210334?
The IUPAC name of CID 162210334 (CID 162210334) is not available.
What is the SMILES notation for CID 162210334?
The canonical SMILES for CID 162210334 is C=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C.Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1C(=O)O.Cc1cc([B]O)n(C)n1.NCC(=O)NCC(F)(F)F.O.
What is the InChIKey of CID 162210334?
The InChIKey is NAHOFDYLXCYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C18H18F3N3O3.C17H16F3N3O3.C8H9F3N2.C5H8BN2O.C4H7F3N2O.C3H2BrF3.H2O/c1-13-9-15(17-11-21(3,32-28-17)19-10-14(2)27-29(19)4)5-6-16(13)18(30)7-8-20(31)26-12-22(23,24)25;1-10-7-11(5-6-12(10)16(25)26-4)13-9-17(2,27-23-13)15-8-14(18(19,20)21)22-24(15)3;1-9-6-10(4-5-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;5-4(6,7)2-9-3(10)1-8;1-2(4)3(5,6)7;/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);5-8H,9H2,1-4H3;4-7H,8H2,1-3H3,(H,24,25);4H,2H2,1,3H3;3,9H,1-2H3;1-2,8H2,(H,9,10);1H2;1H2.
What are the key properties of CID 162210334?
CID 162210334 has a molecular weight of 1861.32 g/mol, XLogP of 13.30, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162210334 is sourced from PubChem (CID 162210334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).