CID 159481808

C97H118B3Br2F6IN18O14 — CID 159481808

IUPAC—
SMILESBrc1ccccc1.C.C=CC(=O)N1CCCC(n2nc(-c3ccc(O)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(I)c3c(N)cncc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CF.CF.Oc1ccc(Br)c(F)c1.[3H]N=O
InChIInChI=1S/C25H23FN6O2.C19H19FN6O2.C14H16IN5O.C12H24B2O4.C12H16BFO3.C6H4BrFO.C6H5Br.2CH3F.CH4.HNO/c1-2-21(33)31-12-6-7-16(14-31)32-25-22(24(27)28-15-29-25)23(30-32)19-11-10-18(13-20(19)26)34-17-8-4-3-5-9-17;1-2-15(28)25-7-3-4-11(9-25)26-19-16(18(21)22-10-23-19)17(24-26)13-6-5-12(27)8-14(13)20;1-2-12(21)19-5-3-4-9(8-19)20-11-7-17-6-10(16)13(11)14(15)18-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6;2*1-2;;1-2/h2-5,8-11,13,15-16H,1,6-7,12,14H2,(H2,27,28,29);2,5-6,8,10-11,27H,1,3-4,7,9H2,(H2,21,22,23);2,6-7,9H,1,3-5,8,16H2;1-8H3;5-7,15H,1-4H3;1-3,9H;1-5H;2*1H3;1H4;1H/i;;;;;;;;;;1T
InChIKeyLXCDARSXCRBVGK-PXKMFVNJSA-N
MW2195.27 g/mol
LogP19.56
Rot. Bonds12

About CID 159481808

CID 159481808 (PubChem CID 159481808) has the molecular formula C97H118B3Br2F6IN18O14 and a molecular weight of 2195.27 g/mol.

Molecular Properties

Compound NameCID 159481808
PubChem CID159481808
Molecular FormulaC97H118B3Br2F6IN18O14
Molecular Weight2195.27 g/mol
Exact Mass2192.68
IUPAC Name—
SMILESBrc1ccccc1.C.C=CC(=O)N1CCCC(n2nc(-c3ccc(O)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(I)c3c(N)cncc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CF.CF.Oc1ccc(Br)c(F)c1.[3H]N=O
InChIInChI=1S/C25H23FN6O2.C19H19FN6O2.C14H16IN5O.C12H24B2O4.C12H16BFO3.C6H4BrFO.C6H5Br.2CH3F.CH4.HNO/c1-2-21(33)31-12-6-7-16(14-31)32-25-22(24(27)28-15-29-25)23(30-32)19-11-10-18(13-20(19)26)34-17-8-4-3-5-9-17;1-2-15(28)25-7-3-4-11(9-25)26-19-16(18(21)22-10-23-19)17(24-26)13-6-5-12(27)8-14(13)20;1-2-12(21)19-5-3-4-9(8-19)20-11-7-17-6-10(16)13(11)14(15)18-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6;2*1-2;;1-2/h2-5,8-11,13,15-16H,1,6-7,12,14H2,(H2,27,28,29);2,5-6,8,10-11,27H,1,3-4,7,9H2,(H2,21,22,23);2,6-7,9H,1,3-5,8,16H2;1-8H3;5-7,15H,1-4H3;1-3,9H;1-5H;2*1H3;1H4;1H/i;;;;;;;;;;1T
InChIKeyLXCDARSXCRBVGK-PXKMFVNJSA-N
XLogP19.56
TPSA423.12 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002195.27
LogP ≤ 519.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159481808?
The IUPAC name of CID 159481808 (CID 159481808) is not available.
What is the SMILES notation for CID 159481808?
The canonical SMILES for CID 159481808 is Brc1ccccc1.C.C=CC(=O)N1CCCC(n2nc(-c3ccc(O)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(I)c3c(N)cncc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CF.CF.Oc1ccc(Br)c(F)c1.[3H]N=O.
What is the InChIKey of CID 159481808?
The InChIKey is LXCDARSXCRBVGK-PXKMFVNJSA-N. The full InChI is InChI=1S/C25H23FN6O2.C19H19FN6O2.C14H16IN5O.C12H24B2O4.C12H16BFO3.C6H4BrFO.C6H5Br.2CH3F.CH4.HNO/c1-2-21(33)31-12-6-7-16(14-31)32-25-22(24(27)28-15-29-25)23(30-32)19-11-10-18(13-20(19)26)34-17-8-4-3-5-9-17;1-2-15(28)25-7-3-4-11(9-25)26-19-16(18(21)22-10-23-19)17(24-26)13-6-5-12(27)8-14(13)20;1-2-12(21)19-5-3-4-9(8-19)20-11-7-17-6-10(16)13(11)14(15)18-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;7-5-2-1-4(9)3-6(5)8;7-6-4-2-1-3-5-6;2*1-2;;1-2/h2-5,8-11,13,15-16H,1,6-7,12,14H2,(H2,27,28,29);2,5-6,8,10-11,27H,1,3-4,7,9H2,(H2,21,22,23);2,6-7,9H,1,3-5,8,16H2;1-8H3;5-7,15H,1-4H3;1-3,9H;1-5H;2*1H3;1H4;1H/i;;;;;;;;;;1T.
What are the key properties of CID 159481808?
CID 159481808 has a molecular weight of 2195.27 g/mol, XLogP of 19.56, 12 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159481808 is sourced from PubChem (CID 159481808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).