CID 158696242

C50H79B54Br2FN12O4 — CID 158696242

IUPAC—
SMILESCCN1CCN(c2ccc(B(O)O)cn2)CC1.CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CCN1CCN(c2ccc(Br)cn2)CC1.CCN1CCNCC1.Fc1ccc(Br)cn1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H28BN3O2.C11H18BN3O2.C11H16BrN3.C6H14N2.C5H3BrFN.B52/c1-6-20-9-11-21(12-10-20)15-8-7-14(13-19-15)18-22-16(2,3)17(4,5)23-18;1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17;1-2-14-5-7-15(8-6-14)11-4-3-10(12)9-13-11;1-2-8-5-3-7-4-6-8;6-4-1-2-5(7)8-3-4;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h7-8,13H,6,9-12H2,1-5H3;3-4,9,16-17H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3;7H,2-6H2,1H3;1-3H;
InChIKeyKZXQKVJAKUJVRX-UHFFFAOYSA-N
MW1674.92 g/mol
LogP-15.49
Rot. Bonds33

About CID 158696242

CID 158696242 (PubChem CID 158696242) has the molecular formula C50H79B54Br2FN12O4 and a molecular weight of 1674.92 g/mol.

Molecular Properties

Compound NameCID 158696242
PubChem CID158696242
Molecular FormulaC50H79B54Br2FN12O4
Molecular Weight1674.92 g/mol
Exact Mass1682.97
IUPAC Name—
SMILESCCN1CCN(c2ccc(B(O)O)cn2)CC1.CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CCN1CCN(c2ccc(Br)cn2)CC1.CCN1CCNCC1.Fc1ccc(Br)cn1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H28BN3O2.C11H18BN3O2.C11H16BrN3.C6H14N2.C5H3BrFN.B52/c1-6-20-9-11-21(12-10-20)15-8-7-14(13-19-15)18-22-16(2,3)17(4,5)23-18;1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17;1-2-14-5-7-15(8-6-14)11-4-3-10(12)9-13-11;1-2-8-5-3-7-4-6-8;6-4-1-2-5(7)8-3-4;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h7-8,13H,6,9-12H2,1-5H3;3-4,9,16-17H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3;7H,2-6H2,1H3;1-3H;
InChIKeyKZXQKVJAKUJVRX-UHFFFAOYSA-N
XLogP-15.49
TPSA145.19 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001674.92
LogP ≤ 5-15.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158696242?
The IUPAC name of CID 158696242 (CID 158696242) is not available.
What is the SMILES notation for CID 158696242?
The canonical SMILES for CID 158696242 is CCN1CCN(c2ccc(B(O)O)cn2)CC1.CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CCN1CCN(c2ccc(Br)cn2)CC1.CCN1CCNCC1.Fc1ccc(Br)cn1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158696242?
The InChIKey is KZXQKVJAKUJVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O2.C11H18BN3O2.C11H16BrN3.C6H14N2.C5H3BrFN.B52/c1-6-20-9-11-21(12-10-20)15-8-7-14(13-19-15)18-22-16(2,3)17(4,5)23-18;1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17;1-2-14-5-7-15(8-6-14)11-4-3-10(12)9-13-11;1-2-8-5-3-7-4-6-8;6-4-1-2-5(7)8-3-4;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h7-8,13H,6,9-12H2,1-5H3;3-4,9,16-17H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3;7H,2-6H2,1H3;1-3H;.
What are the key properties of CID 158696242?
CID 158696242 has a molecular weight of 1674.92 g/mol, XLogP of -15.49, 33 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158696242 is sourced from PubChem (CID 158696242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).