CID 161200955

C78H95AlBClF7N18O9S2 — CID 161200955

IUPAC—
SMILESCS(=O)(=O)Cl.Cc1ccnc(F)c1.Cc1ccnc(N2CCC(CO)CC2)c1.Cc1ccnc(N2CCC(COS(C)(=O)=O)CC2)c1.Cc1ccnc(N2CCC(COc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)c1.Cn1nnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21.OCC1CCNCC1.[3H][B].[AlH2]
InChIInChI=1S/C26H24F3N7O.C14H8F3N5O.C13H20N2O3S.C12H18N2O.C6H6FN.C6H13NO.CH3ClO2S.Al.BH.2H/c1-16-5-8-31-24(11-16)36-9-6-17(7-10-36)15-37-23-4-3-18(12-19(23)26(27,28)29)20-13-22-25(21(14-30)32-20)33-34-35(22)2;1-22-11-5-9(19-10(6-18)13(11)20-21-22)7-2-3-12(23)8(4-7)14(15,16)17;1-11-3-6-14-13(9-11)15-7-4-12(5-8-15)10-18-19(2,16)17;1-10-2-5-13-12(8-10)14-6-3-11(9-15)4-7-14;1-5-2-3-8-6(7)4-5;8-5-6-1-3-7-4-2-6;1-5(2,3)4;;;;/h3-5,8,11-13,17H,6-7,9-10,15H2,1-2H3;2-5,23H,1H3;3,6,9,12H,4-5,7-8,10H2,1-2H3;2,5,8,11,15H,3-4,6-7,9H2,1H3;2-4H,1H3;6-8H,1-5H2;1H3;;1H;;/i;;;;;;;;1T;;
InChIKeyMHACMVXPKFEDPH-AXHYQYEMSA-N
MW1701.11 g/mol
LogP10.85
Rot. Bonds13

About CID 161200955

CID 161200955 (PubChem CID 161200955) has the molecular formula C78H95AlBClF7N18O9S2 and a molecular weight of 1701.11 g/mol.

Molecular Properties

Compound NameCID 161200955
PubChem CID161200955
Molecular FormulaC78H95AlBClF7N18O9S2
Molecular Weight1701.11 g/mol
Exact Mass1699.65
IUPAC Name—
SMILESCS(=O)(=O)Cl.Cc1ccnc(F)c1.Cc1ccnc(N2CCC(CO)CC2)c1.Cc1ccnc(N2CCC(COS(C)(=O)=O)CC2)c1.Cc1ccnc(N2CCC(COc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)c1.Cn1nnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21.OCC1CCNCC1.[3H][B].[AlH2]
InChIInChI=1S/C26H24F3N7O.C14H8F3N5O.C13H20N2O3S.C12H18N2O.C6H6FN.C6H13NO.CH3ClO2S.Al.BH.2H/c1-16-5-8-31-24(11-16)36-9-6-17(7-10-36)15-37-23-4-3-18(12-19(23)26(27,28)29)20-13-22-25(21(14-30)32-20)33-34-35(22)2;1-22-11-5-9(19-10(6-18)13(11)20-21-22)7-2-3-12(23)8(4-7)14(15,16)17;1-11-3-6-14-13(9-11)15-7-4-12(5-8-15)10-18-19(2,16)17;1-10-2-5-13-12(8-10)14-6-3-11(9-15)4-7-14;1-5-2-3-8-6(7)4-5;8-5-6-1-3-7-4-2-6;1-5(2,3)4;;;;/h3-5,8,11-13,17H,6-7,9-10,15H2,1-2H3;2-5,23H,1H3;3,6,9,12H,4-5,7-8,10H2,1-2H3;2,5,8,11,15H,3-4,6-7,9H2,1H3;2-4H,1H3;6-8H,1-5H2;1H3;;1H;;/i;;;;;;;;1T;;
InChIKeyMHACMVXPKFEDPH-AXHYQYEMSA-N
XLogP10.85
TPSA355.52 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.11
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161200955?
The IUPAC name of CID 161200955 (CID 161200955) is not available.
What is the SMILES notation for CID 161200955?
The canonical SMILES for CID 161200955 is CS(=O)(=O)Cl.Cc1ccnc(F)c1.Cc1ccnc(N2CCC(CO)CC2)c1.Cc1ccnc(N2CCC(COS(C)(=O)=O)CC2)c1.Cc1ccnc(N2CCC(COc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)c1.Cn1nnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21.OCC1CCNCC1.[3H][B].[AlH2].
What is the InChIKey of CID 161200955?
The InChIKey is MHACMVXPKFEDPH-AXHYQYEMSA-N. The full InChI is InChI=1S/C26H24F3N7O.C14H8F3N5O.C13H20N2O3S.C12H18N2O.C6H6FN.C6H13NO.CH3ClO2S.Al.BH.2H/c1-16-5-8-31-24(11-16)36-9-6-17(7-10-36)15-37-23-4-3-18(12-19(23)26(27,28)29)20-13-22-25(21(14-30)32-20)33-34-35(22)2;1-22-11-5-9(19-10(6-18)13(11)20-21-22)7-2-3-12(23)8(4-7)14(15,16)17;1-11-3-6-14-13(9-11)15-7-4-12(5-8-15)10-18-19(2,16)17;1-10-2-5-13-12(8-10)14-6-3-11(9-15)4-7-14;1-5-2-3-8-6(7)4-5;8-5-6-1-3-7-4-2-6;1-5(2,3)4;;;;/h3-5,8,11-13,17H,6-7,9-10,15H2,1-2H3;2-5,23H,1H3;3,6,9,12H,4-5,7-8,10H2,1-2H3;2,5,8,11,15H,3-4,6-7,9H2,1H3;2-4H,1H3;6-8H,1-5H2;1H3;;1H;;/i;;;;;;;;1T;;.
What are the key properties of CID 161200955?
CID 161200955 has a molecular weight of 1701.11 g/mol, XLogP of 10.85, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161200955 is sourced from PubChem (CID 161200955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).