CID 165104104

C86H115BCl2F4N7O5S4 — CID 165104104

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(F)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(F)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)s1.Fc1ccc(CCl)s1.[B]
InChIInChI=1S/C23H31FN2OS.C17H19FN2OS.C17H21FN2S.C13H17NO.C6H11ClO.C5H4ClFS.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;
InChIKeyNIUVWNBAZAJIIF-UHFFFAOYSA-N
MW1612.89 g/mol
LogP22.81
Rot. Bonds10

About CID 165104104

CID 165104104 (PubChem CID 165104104) has the molecular formula C86H115BCl2F4N7O5S4 and a molecular weight of 1612.89 g/mol.

Molecular Properties

Compound NameCID 165104104
PubChem CID165104104
Molecular FormulaC86H115BCl2F4N7O5S4
Molecular Weight1612.89 g/mol
Exact Mass1610.72
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(F)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(F)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)s1.Fc1ccc(CCl)s1.[B]
InChIInChI=1S/C23H31FN2OS.C17H19FN2OS.C17H21FN2S.C13H17NO.C6H11ClO.C5H4ClFS.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;
InChIKeyNIUVWNBAZAJIIF-UHFFFAOYSA-N
XLogP22.81
TPSA177.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.89
LogP ≤ 522.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165104104?
The IUPAC name of CID 165104104 (CID 165104104) is not available.
What is the SMILES notation for CID 165104104?
The canonical SMILES for CID 165104104 is C.C1CCOC1.CC(C)(C)CC(=O)Cl.Cc1cc2c(c(C)c1N)CCCC(=O)C2.Cc1cc2c(c(C)c1N)CCCC(=O)N2Cc1ccc(F)s1.Cc1cc2c(c(C)c1N)CCCCN2Cc1ccc(F)s1.Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCCN2Cc1ccc(F)s1.Fc1ccc(CCl)s1.[B].
What is the InChIKey of CID 165104104?
The InChIKey is NIUVWNBAZAJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2OS.C17H19FN2OS.C17H21FN2S.C13H17NO.C6H11ClO.C5H4ClFS.C4H8O.CH4.B/c1-15-12-19-18(16(2)22(15)25-21(27)13-23(3,4)5)8-6-7-11-26(19)14-17-9-10-20(24)28-17;1-10-8-14-13(11(2)17(10)19)4-3-5-16(21)20(14)9-12-6-7-15(18)22-12;1-11-9-15-14(12(2)17(11)19)5-3-4-8-20(15)10-13-6-7-16(18)21-13;1-8-6-10-7-11(15)4-3-5-12(10)9(2)13(8)14;1-6(2,3)4-5(7)8;6-3-4-1-2-5(7)8-4;1-2-4-5-3-1;;/h9-10,12H,6-8,11,13-14H2,1-5H3,(H,25,27);6-8H,3-5,9,19H2,1-2H3;6-7,9H,3-5,8,10,19H2,1-2H3;6H,3-5,7,14H2,1-2H3;4H2,1-3H3;1-2H,3H2;1-4H2;1H4;.
What are the key properties of CID 165104104?
CID 165104104 has a molecular weight of 1612.89 g/mol, XLogP of 22.81, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165104104 is sourced from PubChem (CID 165104104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).