CID 162262669

C93H92B2BrN12O8S2 — CID 162262669

IUPAC—
SMILESC.C.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CN1CCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.O=Cc1ccc(B(O)O)cc1.[B]
InChIInChI=1S/C29H21N3O3S.C28H28N4.C22H16BrN3O2S.C7H7BO3.C5H12N2.2CH4.B/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21;1-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)24-17-26-25(7-9-28(26)30-18-24)22-6-8-27-23(16-22)10-11-29-27;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;9-5-6-1-3-7(4-2-6)8(10)11;1-7-4-2-6-3-5-7;;;/h2-18,30H,1H3;2-8,10-11,16-18,29H,9,12-15,19H2,1H3;2-13,24H,1H3;1-5,10-11H;6H,2-5H2,1H3;2*1H4;
InChIKeyZCOSLFOWOFDSIK-UHFFFAOYSA-N
MW1671.50 g/mol
LogP16.26
Rot. Bonds14

About CID 162262669

CID 162262669 (PubChem CID 162262669) has the molecular formula C93H92B2BrN12O8S2 and a molecular weight of 1671.50 g/mol.

Molecular Properties

Compound NameCID 162262669
PubChem CID162262669
Molecular FormulaC93H92B2BrN12O8S2
Molecular Weight1671.50 g/mol
Exact Mass1669.60
IUPAC Name—
SMILESC.C.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CN1CCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.O=Cc1ccc(B(O)O)cc1.[B]
InChIInChI=1S/C29H21N3O3S.C28H28N4.C22H16BrN3O2S.C7H7BO3.C5H12N2.2CH4.B/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21;1-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)24-17-26-25(7-9-28(26)30-18-24)22-6-8-27-23(16-22)10-11-29-27;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;9-5-6-1-3-7(4-2-6)8(10)11;1-7-4-2-6-3-5-7;;;/h2-18,30H,1H3;2-8,10-11,16-18,29H,9,12-15,19H2,1H3;2-13,24H,1H3;1-5,10-11H;6H,2-5H2,1H3;2*1H4;
InChIKeyZCOSLFOWOFDSIK-UHFFFAOYSA-N
XLogP16.26
TPSA260.53 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.50
LogP ≤ 516.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162262669?
The IUPAC name of CID 162262669 (CID 162262669) is not available.
What is the SMILES notation for CID 162262669?
The canonical SMILES for CID 162262669 is C.C.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.CN1CCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(C=O)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.O=Cc1ccc(B(O)O)cc1.[B].
What is the InChIKey of CID 162262669?
The InChIKey is ZCOSLFOWOFDSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S.C28H28N4.C22H16BrN3O2S.C7H7BO3.C5H12N2.2CH4.B/c1-19-2-9-25(10-3-19)36(34,35)32-17-27(22-8-11-28-23(14-22)12-13-30-28)26-15-24(16-31-29(26)32)21-6-4-20(18-33)5-7-21;1-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)24-17-26-25(7-9-28(26)30-18-24)22-6-8-27-23(16-22)10-11-29-27;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;9-5-6-1-3-7(4-2-6)8(10)11;1-7-4-2-6-3-5-7;;;/h2-18,30H,1H3;2-8,10-11,16-18,29H,9,12-15,19H2,1H3;2-13,24H,1H3;1-5,10-11H;6H,2-5H2,1H3;2*1H4;.
What are the key properties of CID 162262669?
CID 162262669 has a molecular weight of 1671.50 g/mol, XLogP of 16.26, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162262669 is sourced from PubChem (CID 162262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).