CID 159394249

C115H145B5Br4F2I3N21O19 — CID 159394249

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)B(C)O.CCNC(=O)c1cncc(Br)c1C.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.C[B]ON(CC)C(=O)c1cncc(Br)c1C.C[B]ON(CC)Cc1cncc(Br)c1C.Cc1c(Br)cncc1C=O.Nc1cc(F)cc(F)c1N.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C23H29BN4O3.C15H18IN3O3.C13H13IN2O2.C12H24B2O4.C10H13BBrN2O2.C10H15BBrN2O.C10H10IN3O2.C9H11BrN2O.C7H6BrNO.C6H6F2N2/c1-4-27(24(3)30)14-18-12-25-13-20(16(18)2)17-8-9-22-19(11-17)21(15-29)26-28(22)23-7-5-6-10-31-23;1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2;1-4-14(15-11-3)7-9-5-13-6-10(12)8(9)2;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-3-12-9(13)7-4-11-5-8(10)6(7)2;1-5-6(4-10)2-9-3-7(5)8;7-3-1-4(8)6(10)5(9)2-3/h8-9,11-13,15,23,30H,4-7,10,14H2,1-3H3;6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;1-8H3;5-6H,4H2,1-3H3;5-6H,4,7H2,1-3H3;3-5H,1-2H3,(H,12,13);4-5H,3H2,1-2H3,(H,12,13);2-4H,1H3;1-2H,9-10H2
InChIKeyJVUZRCKSMFHDRV-UHFFFAOYSA-N
MW2917.94 g/mol
LogP23.81
Rot. Bonds27

About CID 159394249

CID 159394249 (PubChem CID 159394249) has the molecular formula C115H145B5Br4F2I3N21O19 and a molecular weight of 2917.94 g/mol.

Molecular Properties

Compound NameCID 159394249
PubChem CID159394249
Molecular FormulaC115H145B5Br4F2I3N21O19
Molecular Weight2917.94 g/mol
Exact Mass2913.53
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)B(C)O.CCNC(=O)c1cncc(Br)c1C.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.C[B]ON(CC)C(=O)c1cncc(Br)c1C.C[B]ON(CC)Cc1cncc(Br)c1C.Cc1c(Br)cncc1C=O.Nc1cc(F)cc(F)c1N.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C23H29BN4O3.C15H18IN3O3.C13H13IN2O2.C12H24B2O4.C10H13BBrN2O2.C10H15BBrN2O.C10H10IN3O2.C9H11BrN2O.C7H6BrNO.C6H6F2N2/c1-4-27(24(3)30)14-18-12-25-13-20(16(18)2)17-8-9-22-19(11-17)21(15-29)26-28(22)23-7-5-6-10-31-23;1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2;1-4-14(15-11-3)7-9-5-13-6-10(12)8(9)2;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-3-12-9(13)7-4-11-5-8(10)6(7)2;1-5-6(4-10)2-9-3-7(5)8;7-3-1-4(8)6(10)5(9)2-3/h8-9,11-13,15,23,30H,4-7,10,14H2,1-3H3;6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;1-8H3;5-6H,4H2,1-3H3;5-6H,4,7H2,1-3H3;3-5H,1-2H3,(H,12,13);4-5H,3H2,1-2H3,(H,12,13);2-4H,1H3;1-2H,9-10H2
InChIKeyJVUZRCKSMFHDRV-UHFFFAOYSA-N
XLogP23.81
TPSA468.11 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002917.94
LogP ≤ 523.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 159394249?
The IUPAC name of CID 159394249 (CID 159394249) is not available.
What is the SMILES notation for CID 159394249?
The canonical SMILES for CID 159394249 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)B(C)O.CCNC(=O)c1cncc(Br)c1C.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.C[B]ON(CC)C(=O)c1cncc(Br)c1C.C[B]ON(CC)Cc1cncc(Br)c1C.Cc1c(Br)cncc1C=O.Nc1cc(F)cc(F)c1N.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12.
What is the InChIKey of CID 159394249?
The InChIKey is JVUZRCKSMFHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN4O3.C15H18IN3O3.C13H13IN2O2.C12H24B2O4.C10H13BBrN2O2.C10H15BBrN2O.C10H10IN3O2.C9H11BrN2O.C7H6BrNO.C6H6F2N2/c1-4-27(24(3)30)14-18-12-25-13-20(16(18)2)17-8-9-22-19(11-17)21(15-29)26-28(22)23-7-5-6-10-31-23;1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2;1-4-14(15-11-3)7-9-5-13-6-10(12)8(9)2;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-3-12-9(13)7-4-11-5-8(10)6(7)2;1-5-6(4-10)2-9-3-7(5)8;7-3-1-4(8)6(10)5(9)2-3/h8-9,11-13,15,23,30H,4-7,10,14H2,1-3H3;6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;1-8H3;5-6H,4H2,1-3H3;5-6H,4,7H2,1-3H3;3-5H,1-2H3,(H,12,13);4-5H,3H2,1-2H3,(H,12,13);2-4H,1H3;1-2H,9-10H2.
What are the key properties of CID 159394249?
CID 159394249 has a molecular weight of 2917.94 g/mol, XLogP of 23.81, 27 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159394249 is sourced from PubChem (CID 159394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).