CID 159979294

C73H76BBrCl3F9N12O12 — CID 159979294

IUPAC—
SMILESC.C.CCCCn1c(=O)c2c(nc(-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O.O.[B]c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N4O3.C23H20ClF3N4O4.C17H18BrClN4O2.C7H4BF3O.2CH4.2H2O/c1-3-4-12-31-22(33)19-21(30(2)23(31)34)29-20(32(19)14-15-8-10-17(25)11-9-15)16-6-5-7-18(13-16)35-24(26,27)28;1-29-20-18(21(33)30(22(29)34)10-3-11-32)31(13-14-6-8-16(24)9-7-14)19(28-20)15-4-2-5-17(12-15)35-23(25,26)27;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;8-5-2-1-3-6(4-5)12-7(9,10)11;;;;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,32H,3,10-11,13H2,1H3;5-8H,3-4,9-10H2,1-2H3;1-4H;2*1H4;2*1H2
InChIKeyCTCDSTVWBZXYIT-UHFFFAOYSA-N
MW1681.54 g/mol
LogP12.67
Rot. Bonds20

About CID 159979294

CID 159979294 (PubChem CID 159979294) has the molecular formula C73H76BBrCl3F9N12O12 and a molecular weight of 1681.54 g/mol.

Molecular Properties

Compound NameCID 159979294
PubChem CID159979294
Molecular FormulaC73H76BBrCl3F9N12O12
Molecular Weight1681.54 g/mol
Exact Mass1678.39
IUPAC Name—
SMILESC.C.CCCCn1c(=O)c2c(nc(-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O.O.[B]c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N4O3.C23H20ClF3N4O4.C17H18BrClN4O2.C7H4BF3O.2CH4.2H2O/c1-3-4-12-31-22(33)19-21(30(2)23(31)34)29-20(32(19)14-15-8-10-17(25)11-9-15)16-6-5-7-18(13-16)35-24(26,27)28;1-29-20-18(21(33)30(22(29)34)10-3-11-32)31(13-14-6-8-16(24)9-7-14)19(28-20)15-4-2-5-17(12-15)35-23(25,26)27;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;8-5-2-1-3-6(4-5)12-7(9,10)11;;;;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,32H,3,10-11,13H2,1H3;5-8H,3-4,9-10H2,1-2H3;1-4H;2*1H4;2*1H2
InChIKeyCTCDSTVWBZXYIT-UHFFFAOYSA-N
XLogP12.67
TPSA296.38 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.54
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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 159979294?
The IUPAC name of CID 159979294 (CID 159979294) is not available.
What is the SMILES notation for CID 159979294?
The canonical SMILES for CID 159979294 is C.C.CCCCn1c(=O)c2c(nc(-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O.O.[B]c1cccc(OC(F)(F)F)c1.
What is the InChIKey of CID 159979294?
The InChIKey is CTCDSTVWBZXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3.C23H20ClF3N4O4.C17H18BrClN4O2.C7H4BF3O.2CH4.2H2O/c1-3-4-12-31-22(33)19-21(30(2)23(31)34)29-20(32(19)14-15-8-10-17(25)11-9-15)16-6-5-7-18(13-16)35-24(26,27)28;1-29-20-18(21(33)30(22(29)34)10-3-11-32)31(13-14-6-8-16(24)9-7-14)19(28-20)15-4-2-5-17(12-15)35-23(25,26)27;1-3-4-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-11-5-7-12(19)8-6-11;8-5-2-1-3-6(4-5)12-7(9,10)11;;;;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,32H,3,10-11,13H2,1H3;5-8H,3-4,9-10H2,1-2H3;1-4H;2*1H4;2*1H2.
What are the key properties of CID 159979294?
CID 159979294 has a molecular weight of 1681.54 g/mol, XLogP of 12.67, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159979294 is sourced from PubChem (CID 159979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).