CID 158311663

C46H71B31Br2FN9O9 — CID 158311663

IUPAC—
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCNC(=O)C3)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=C1CN(c2ccc(Br)cn2)CCN1.O=C1CNCCN1.[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/C15H22BN3O3.C12H24B2O4.C9H10BrN3O.C5H3BrFN.C4H8N2O.CH4.B28/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18-9-11)19-8-7-17-13(20)10-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13;6-4-1-2-5(7)8-3-4;7-4-3-5-1-2-6-4;;1-16(2)23(15)27(24(17(3)4)18(5)6)28(25(19(7)8)20(9)10)26(21(11)12)22(13)14/h5-6,9H,7-8,10H2,1-4H3,(H,17,20);1-8H3;1-2,5H,3-4,6H2,(H,11,14);1-3H;5H,1-3H2,(H,6,7);1H4;
InChIKeyKBBXZHPROIFQQJ-UHFFFAOYSA-N
MW1408.11 g/mol
LogP-5.99
Rot. Bonds16

About CID 158311663

CID 158311663 (PubChem CID 158311663) has the molecular formula C46H71B31Br2FN9O9 and a molecular weight of 1408.11 g/mol.

Molecular Properties

Compound NameCID 158311663
PubChem CID158311663
Molecular FormulaC46H71B31Br2FN9O9
Molecular Weight1408.11 g/mol
Exact Mass1411.66
IUPAC Name—
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCNC(=O)C3)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=C1CN(c2ccc(Br)cn2)CCN1.O=C1CNCCN1.[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/C15H22BN3O3.C12H24B2O4.C9H10BrN3O.C5H3BrFN.C4H8N2O.CH4.B28/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18-9-11)19-8-7-17-13(20)10-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13;6-4-1-2-5(7)8-3-4;7-4-3-5-1-2-6-4;;1-16(2)23(15)27(24(17(3)4)18(5)6)28(25(19(7)8)20(9)10)26(21(11)12)22(13)14/h5-6,9H,7-8,10H2,1-4H3,(H,17,20);1-8H3;1-2,5H,3-4,6H2,(H,11,14);1-3H;5H,1-3H2,(H,6,7);1H4;
InChIKeyKBBXZHPROIFQQJ-UHFFFAOYSA-N
XLogP-5.99
TPSA199.86 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.11
LogP ≤ 5-5.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 158311663?
The IUPAC name of CID 158311663 (CID 158311663) is not available.
What is the SMILES notation for CID 158311663?
The canonical SMILES for CID 158311663 is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCNC(=O)C3)nc2)OC1(C)C.Fc1ccc(Br)cn1.O=C1CN(c2ccc(Br)cn2)CCN1.O=C1CNCCN1.[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 158311663?
The InChIKey is KBBXZHPROIFQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O3.C12H24B2O4.C9H10BrN3O.C5H3BrFN.C4H8N2O.CH4.B28/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18-9-11)19-8-7-17-13(20)10-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13;6-4-1-2-5(7)8-3-4;7-4-3-5-1-2-6-4;;1-16(2)23(15)27(24(17(3)4)18(5)6)28(25(19(7)8)20(9)10)26(21(11)12)22(13)14/h5-6,9H,7-8,10H2,1-4H3,(H,17,20);1-8H3;1-2,5H,3-4,6H2,(H,11,14);1-3H;5H,1-3H2,(H,6,7);1H4;.
What are the key properties of CID 158311663?
CID 158311663 has a molecular weight of 1408.11 g/mol, XLogP of -5.99, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158311663 is sourced from PubChem (CID 158311663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).