CID 160996286

C138H168F4N26O14Y12-24 — CID 160996286

IUPAC—
SMILESC[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.Cc1cc(F)cc2[n-]c(=O)[nH]c12.Cc1cnc2[n-]c(=O)[nH]c2c1.Cc1cnc2[n-]c(=O)[nH]c2c1.O=C1Cc2ccccc2[N-]1.O=C1[N-]c2ccccc2C1(F)F.O=c1[n-]c2ccccc2o1.O=c1[n-]c2cnccc2[nH]1.O=c1[n-]c2ncccc2o1.O=c1[n-]c2ncncc2[nH]1.[NH-]C(=O)c1cccc2cc(F)cnc12.[NH-]C(=O)c1cccc2cccnc12.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1nnc(-c2ccccc2)o1
InChIInChI=1S/C10H7FN2O.C10H8N2O.C8H5F2NO.C8H7FN2O.C8H5N2O.C8H7NO.2C7H7N3O.C7H5NO2.C6H5N3O.C6H4N2O2.C5H4N4O.12C4H9.12Y/c11-7-4-6-2-1-3-8(10(12)14)9(6)13-5-7;11-10(13)8-5-1-3-7-4-2-6-12-9(7)8;9-8(10)5-3-1-2-4-6(5)11-7(8)12;1-4-2-5(9)3-6-7(4)11-8(12)10-6;1-2-4-7(5-3-1)8-10-9-6-11-8;10-8-5-6-3-1-2-4-7(6)9-8;2*1-4-2-5-6(8-3-4)10-7(11)9-5;9-7-8-5-3-1-2-4-6(5)10-7;10-6-8-4-1-2-7-3-5(4)9-6;9-6-8-5-4(10-6)2-1-3-7-5;10-5-8-3-1-6-2-7-4(3)9-5;12*1-4(2)3;;;;;;;;;;;;/h1-5H,(H2,12,14);1-6H,(H2,11,13);1-4H,(H,11,12);2-3H,1H3,(H2,10,11,12);1-5H;1-4H,5H2,(H,9,10);2*2-3H,1H3,(H2,8,9,10,11);1-4H,(H,8,9);1-3H,(H2,7,8,9,10);1-3H,(H,7,8,9);1-2H,(H2,6,7,8,9,10);12*1-3H3;;;;;;;;;;;;/q;;;;-1;;;;;;;;12*-1;;;;;;;;;;;;/p-11
InChIKeyKQTZALLRQZAUDK-UHFFFAOYSA-C
MW3557.89 g/mol
LogP31.41
Rot. Bonds3

About CID 160996286

CID 160996286 (PubChem CID 160996286) has the molecular formula C138H168F4N26O14Y12-24 and a molecular weight of 3557.89 g/mol.

Molecular Properties

Compound NameCID 160996286
PubChem CID160996286
Molecular FormulaC138H168F4N26O14Y12-24
Molecular Weight3557.89 g/mol
Exact Mass3556.20
IUPAC Name—
SMILESC[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.Cc1cc(F)cc2[n-]c(=O)[nH]c12.Cc1cnc2[n-]c(=O)[nH]c2c1.Cc1cnc2[n-]c(=O)[nH]c2c1.O=C1Cc2ccccc2[N-]1.O=C1[N-]c2ccccc2C1(F)F.O=c1[n-]c2ccccc2o1.O=c1[n-]c2cnccc2[nH]1.O=c1[n-]c2ncccc2o1.O=c1[n-]c2ncncc2[nH]1.[NH-]C(=O)c1cccc2cc(F)cnc12.[NH-]C(=O)c1cccc2cccnc12.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1nnc(-c2ccccc2)o1
InChIInChI=1S/C10H7FN2O.C10H8N2O.C8H5F2NO.C8H7FN2O.C8H5N2O.C8H7NO.2C7H7N3O.C7H5NO2.C6H5N3O.C6H4N2O2.C5H4N4O.12C4H9.12Y/c11-7-4-6-2-1-3-8(10(12)14)9(6)13-5-7;11-10(13)8-5-1-3-7-4-2-6-12-9(7)8;9-8(10)5-3-1-2-4-6(5)11-7(8)12;1-4-2-5(9)3-6-7(4)11-8(12)10-6;1-2-4-7(5-3-1)8-10-9-6-11-8;10-8-5-6-3-1-2-4-7(6)9-8;2*1-4-2-5-6(8-3-4)10-7(11)9-5;9-7-8-5-3-1-2-4-6(5)10-7;10-6-8-4-1-2-7-3-5(4)9-6;9-6-8-5-4(10-6)2-1-3-7-5;10-5-8-3-1-6-2-7-4(3)9-5;12*1-4(2)3;;;;;;;;;;;;/h1-5H,(H2,12,14);1-6H,(H2,11,13);1-4H,(H,11,12);2-3H,1H3,(H2,10,11,12);1-5H;1-4H,5H2,(H,9,10);2*2-3H,1H3,(H2,8,9,10,11);1-4H,(H,8,9);1-3H,(H2,7,8,9,10);1-3H,(H,7,8,9);1-2H,(H2,6,7,8,9,10);12*1-3H3;;;;;;;;;;;;/q;;;;-1;;;;;;;;12*-1;;;;;;;;;;;;/p-11
InChIKeyKQTZALLRQZAUDK-UHFFFAOYSA-C
XLogP31.41
TPSA609.54 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds3
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003557.89
LogP ≤ 531.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160996286?
The IUPAC name of CID 160996286 (CID 160996286) is not available.
What is the SMILES notation for CID 160996286?
The canonical SMILES for CID 160996286 is C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.Cc1cc(F)cc2[n-]c(=O)[nH]c12.Cc1cnc2[n-]c(=O)[nH]c2c1.Cc1cnc2[n-]c(=O)[nH]c2c1.O=C1Cc2ccccc2[N-]1.O=C1[N-]c2ccccc2C1(F)F.O=c1[n-]c2ccccc2o1.O=c1[n-]c2cnccc2[nH]1.O=c1[n-]c2ncccc2o1.O=c1[n-]c2ncncc2[nH]1.[NH-]C(=O)c1cccc2cc(F)cnc12.[NH-]C(=O)c1cccc2cccnc12.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[c-]1nnc(-c2ccccc2)o1.
What is the InChIKey of CID 160996286?
The InChIKey is KQTZALLRQZAUDK-UHFFFAOYSA-C. The full InChI is InChI=1S/C10H7FN2O.C10H8N2O.C8H5F2NO.C8H7FN2O.C8H5N2O.C8H7NO.2C7H7N3O.C7H5NO2.C6H5N3O.C6H4N2O2.C5H4N4O.12C4H9.12Y/c11-7-4-6-2-1-3-8(10(12)14)9(6)13-5-7;11-10(13)8-5-1-3-7-4-2-6-12-9(7)8;9-8(10)5-3-1-2-4-6(5)11-7(8)12;1-4-2-5(9)3-6-7(4)11-8(12)10-6;1-2-4-7(5-3-1)8-10-9-6-11-8;10-8-5-6-3-1-2-4-7(6)9-8;2*1-4-2-5-6(8-3-4)10-7(11)9-5;9-7-8-5-3-1-2-4-6(5)10-7;10-6-8-4-1-2-7-3-5(4)9-6;9-6-8-5-4(10-6)2-1-3-7-5;10-5-8-3-1-6-2-7-4(3)9-5;12*1-4(2)3;;;;;;;;;;;;/h1-5H,(H2,12,14);1-6H,(H2,11,13);1-4H,(H,11,12);2-3H,1H3,(H2,10,11,12);1-5H;1-4H,5H2,(H,9,10);2*2-3H,1H3,(H2,8,9,10,11);1-4H,(H,8,9);1-3H,(H2,7,8,9,10);1-3H,(H,7,8,9);1-2H,(H2,6,7,8,9,10);12*1-3H3;;;;;;;;;;;;/q;;;;-1;;;;;;;;12*-1;;;;;;;;;;;;/p-11.
What are the key properties of CID 160996286?
CID 160996286 has a molecular weight of 3557.89 g/mol, XLogP of 31.41, 3 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160996286 is sourced from PubChem (CID 160996286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).