CID 159254740

C106H121Br6Cs2F16IN22O14 — CID 159254740

IUPAC—
SMILESBrc1cnc2nc[nH]c2c1.C.CCO.FC(F)(F)Oc1ccc(OCCBr)cc1.FC(F)(F)Oc1ccc(OCCn2c(I)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2c(N3CCCC3)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2cnc3cc(Br)cnc32)cc1.Nc1cc(Br)cnc1N.Nc1cnc2c(c1)nc(N1CCCC1)n2CCOc1ccc(OC(F)(F)F)cc1.O=CO[O-].[2H]CF.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[Cs+].[Cs+].[H-].[H]N=C(c1ccccc1)c1ccccc1.[H][3H].[H][3H].[H][3H]
InChIInChI=1S/C19H18BrF3N4O2.C19H20F3N5O2.C15H10BrF3IN3O2.C15H11BrF3N3O2.C13H11N.C9H8BrF3O2.C6H4BrN3.C5H6BrN3.C2H6O.CH3F.CH2O3.CH4.2Cs.9H2.H/c20-13-11-16-17(24-12-13)27(18(25-16)26-7-1-2-8-26)9-10-28-14-3-5-15(6-4-14)29-19(21,22)23;20-19(21,22)29-15-5-3-14(4-6-15)28-10-9-27-17-16(11-13(23)12-24-17)25-18(27)26-7-1-2-8-26;16-9-7-12-13(21-8-9)23(14(20)22-12)5-6-24-10-1-3-11(4-2-10)25-15(17,18)19;16-10-7-13-14(20-8-10)22(9-21-13)5-6-23-11-1-3-12(4-2-11)24-15(17,18)19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-5-6-14-7-1-3-8(4-2-7)15-9(11,12)13;7-4-1-5-6(8-2-4)10-3-9-5;6-3-1-4(7)5(8)9-2-3;1-2-3;1-2;2-1-4-3;;;;;;;;;;;;;/h3-6,11-12H,1-2,7-10H2;3-6,11-12H,1-2,7-10,23H2;1-4,7-8H,5-6H2;1-4,7-9H,5-6H2;1-10,14H;1-4H,5-6H2;1-3H,(H,8,9,10);1-2H,7H2,(H2,8,9);3H,2H2,1H3;1H3;1,3H;1H4;;;9*1H;/q;;;;;;;;;;;;2*+1;;;;;;;;;;-1/p-1/i;;;;;;;;;1D;;;;;6*1+2T;3*1+2;
InChIKeyYNMZMLKBKDCZEC-DLWMOSTMSA-M
MW3134.51 g/mol
LogP22.49
Rot. Bonds29

About CID 159254740

CID 159254740 (PubChem CID 159254740) has the molecular formula C106H121Br6Cs2F16IN22O14 and a molecular weight of 3134.51 g/mol.

Molecular Properties

Compound NameCID 159254740
PubChem CID159254740
Molecular FormulaC106H121Br6Cs2F16IN22O14
Molecular Weight3134.51 g/mol
Exact Mass3127.27
IUPAC Name—
SMILESBrc1cnc2nc[nH]c2c1.C.CCO.FC(F)(F)Oc1ccc(OCCBr)cc1.FC(F)(F)Oc1ccc(OCCn2c(I)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2c(N3CCCC3)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2cnc3cc(Br)cnc32)cc1.Nc1cc(Br)cnc1N.Nc1cnc2c(c1)nc(N1CCCC1)n2CCOc1ccc(OC(F)(F)F)cc1.O=CO[O-].[2H]CF.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[Cs+].[Cs+].[H-].[H]N=C(c1ccccc1)c1ccccc1.[H][3H].[H][3H].[H][3H]
InChIInChI=1S/C19H18BrF3N4O2.C19H20F3N5O2.C15H10BrF3IN3O2.C15H11BrF3N3O2.C13H11N.C9H8BrF3O2.C6H4BrN3.C5H6BrN3.C2H6O.CH3F.CH2O3.CH4.2Cs.9H2.H/c20-13-11-16-17(24-12-13)27(18(25-16)26-7-1-2-8-26)9-10-28-14-3-5-15(6-4-14)29-19(21,22)23;20-19(21,22)29-15-5-3-14(4-6-15)28-10-9-27-17-16(11-13(23)12-24-17)25-18(27)26-7-1-2-8-26;16-9-7-12-13(21-8-9)23(14(20)22-12)5-6-24-10-1-3-11(4-2-10)25-15(17,18)19;16-10-7-13-14(20-8-10)22(9-21-13)5-6-23-11-1-3-12(4-2-11)24-15(17,18)19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-5-6-14-7-1-3-8(4-2-7)15-9(11,12)13;7-4-1-5-6(8-2-4)10-3-9-5;6-3-1-4(7)5(8)9-2-3;1-2-3;1-2;2-1-4-3;;;;;;;;;;;;;/h3-6,11-12H,1-2,7-10H2;3-6,11-12H,1-2,7-10,23H2;1-4,7-8H,5-6H2;1-4,7-9H,5-6H2;1-10,14H;1-4H,5-6H2;1-3H,(H,8,9,10);1-2H,7H2,(H2,8,9);3H,2H2,1H3;1H3;1,3H;1H4;;;9*1H;/q;;;;;;;;;;;;2*+1;;;;;;;;;;-1/p-1/i;;;;;;;;;1D;;;;;6*1+2T;3*1+2;
InChIKeyYNMZMLKBKDCZEC-DLWMOSTMSA-M
XLogP22.49
TPSA447.58 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003134.51
LogP ≤ 522.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159254740?
The IUPAC name of CID 159254740 (CID 159254740) is not available.
What is the SMILES notation for CID 159254740?
The canonical SMILES for CID 159254740 is Brc1cnc2nc[nH]c2c1.C.CCO.FC(F)(F)Oc1ccc(OCCBr)cc1.FC(F)(F)Oc1ccc(OCCn2c(I)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2c(N3CCCC3)nc3cc(Br)cnc32)cc1.FC(F)(F)Oc1ccc(OCCn2cnc3cc(Br)cnc32)cc1.Nc1cc(Br)cnc1N.Nc1cnc2c(c1)nc(N1CCCC1)n2CCOc1ccc(OC(F)(F)F)cc1.O=CO[O-].[2H]CF.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[Cs+].[Cs+].[H-].[H]N=C(c1ccccc1)c1ccccc1.[H][3H].[H][3H].[H][3H].
What is the InChIKey of CID 159254740?
The InChIKey is YNMZMLKBKDCZEC-DLWMOSTMSA-M. The full InChI is InChI=1S/C19H18BrF3N4O2.C19H20F3N5O2.C15H10BrF3IN3O2.C15H11BrF3N3O2.C13H11N.C9H8BrF3O2.C6H4BrN3.C5H6BrN3.C2H6O.CH3F.CH2O3.CH4.2Cs.9H2.H/c20-13-11-16-17(24-12-13)27(18(25-16)26-7-1-2-8-26)9-10-28-14-3-5-15(6-4-14)29-19(21,22)23;20-19(21,22)29-15-5-3-14(4-6-15)28-10-9-27-17-16(11-13(23)12-24-17)25-18(27)26-7-1-2-8-26;16-9-7-12-13(21-8-9)23(14(20)22-12)5-6-24-10-1-3-11(4-2-10)25-15(17,18)19;16-10-7-13-14(20-8-10)22(9-21-13)5-6-23-11-1-3-12(4-2-11)24-15(17,18)19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-5-6-14-7-1-3-8(4-2-7)15-9(11,12)13;7-4-1-5-6(8-2-4)10-3-9-5;6-3-1-4(7)5(8)9-2-3;1-2-3;1-2;2-1-4-3;;;;;;;;;;;;;/h3-6,11-12H,1-2,7-10H2;3-6,11-12H,1-2,7-10,23H2;1-4,7-8H,5-6H2;1-4,7-9H,5-6H2;1-10,14H;1-4H,5-6H2;1-3H,(H,8,9,10);1-2H,7H2,(H2,8,9);3H,2H2,1H3;1H3;1,3H;1H4;;;9*1H;/q;;;;;;;;;;;;2*+1;;;;;;;;;;-1/p-1/i;;;;;;;;;1D;;;;;6*1+2T;3*1+2;.
What are the key properties of CID 159254740?
CID 159254740 has a molecular weight of 3134.51 g/mol, XLogP of 22.49, 29 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159254740 is sourced from PubChem (CID 159254740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).