CID 160965770

C89H103B3Br2N11O9S — CID 160965770

IUPAC—
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CC(=O)N1CCNCC1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B]
InChIInChI=1S/C29H28N4O.C22H16BrN3O2S.C19H29BN2O3.C13H18BBrO2.C6H12N2O.B/c1-20(34)33-14-12-32(13-15-33)19-21-2-4-22(5-3-21)25-17-27-26(7-9-29(27)31-18-25)23-6-8-28-24(16-23)10-11-30-28;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-15(23)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)20-24-18(2,3)19(4,5)25-20;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-6(9)8-4-2-7-3-5-8;/h2-8,10-11,16-18,30H,9,12-15,19H2,1H3;2-13,24H,1H3;6-9H,10-14H2,1-5H3;5-8H,9H2,1-4H3;7H,2-5H2,1H3;
InChIKeyMJTUGZZNNHTIPQ-UHFFFAOYSA-N
MW1695.18 g/mol
LogP13.96
Rot. Bonds12

About CID 160965770

CID 160965770 (PubChem CID 160965770) has the molecular formula C89H103B3Br2N11O9S and a molecular weight of 1695.18 g/mol.

Molecular Properties

Compound NameCID 160965770
PubChem CID160965770
Molecular FormulaC89H103B3Br2N11O9S
Molecular Weight1695.18 g/mol
Exact Mass1692.63
IUPAC Name—
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CC(=O)N1CCNCC1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B]
InChIInChI=1S/C29H28N4O.C22H16BrN3O2S.C19H29BN2O3.C13H18BBrO2.C6H12N2O.B/c1-20(34)33-14-12-32(13-15-33)19-21-2-4-22(5-3-21)25-17-27-26(7-9-29(27)31-18-25)23-6-8-28-24(16-23)10-11-30-28;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-15(23)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)20-24-18(2,3)19(4,5)25-20;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-6(9)8-4-2-7-3-5-8;/h2-8,10-11,16-18,30H,9,12-15,19H2,1H3;2-13,24H,1H3;6-9H,10-14H2,1-5H3;5-8H,9H2,1-4H3;7H,2-5H2,1H3;
InChIKeyMJTUGZZNNHTIPQ-UHFFFAOYSA-N
XLogP13.96
TPSA212.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.18
LogP ≤ 513.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160965770?
The IUPAC name of CID 160965770 (CID 160965770) is not available.
What is the SMILES notation for CID 160965770?
The canonical SMILES for CID 160965770 is CC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CC(=O)N1CCNCC1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B].
What is the InChIKey of CID 160965770?
The InChIKey is MJTUGZZNNHTIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O.C22H16BrN3O2S.C19H29BN2O3.C13H18BBrO2.C6H12N2O.B/c1-20(34)33-14-12-32(13-15-33)19-21-2-4-22(5-3-21)25-17-27-26(7-9-29(27)31-18-25)23-6-8-28-24(16-23)10-11-30-28;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-15(23)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)20-24-18(2,3)19(4,5)25-20;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-6(9)8-4-2-7-3-5-8;/h2-8,10-11,16-18,30H,9,12-15,19H2,1H3;2-13,24H,1H3;6-9H,10-14H2,1-5H3;5-8H,9H2,1-4H3;7H,2-5H2,1H3;.
What are the key properties of CID 160965770?
CID 160965770 has a molecular weight of 1695.18 g/mol, XLogP of 13.96, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160965770 is sourced from PubChem (CID 160965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).