CID 159872227

C74H109B2N13O2 — CID 159872227

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(-c2cccc(C)c2)nn2ccccc12.CCN=C(N)N.CCNc1nccc(-c2c(-c3cccc(C)c3)nn3ccccc23)n1.Cc1cccc(-c2nn3ccccc3c2C(=O)/C=C/N(C)C)c1.[B].[B]
InChIInChI=1S/C20H19N5.C19H19N3O.C16H14N2O.C3H9N3.8C2H6.2B/c1-3-21-20-22-11-10-16(23-20)18-17-9-4-5-12-25(17)24-19(18)15-8-6-7-14(2)13-15;1-14-7-6-8-15(13-14)19-18(17(23)10-12-21(2)3)16-9-4-5-11-22(16)20-19;1-11-6-5-7-13(10-11)16-15(12(2)19)14-8-3-4-9-18(14)17-16;1-2-6-3(4)5;8*1-2;;/h4-13H,3H2,1-2H3,(H,21,22,23);4-13H,1-3H3;3-10H,1-2H3;2H2,1H3,(H4,4,5,6);8*1-2H3;;/b;12-10+;;;;;;;;;;;;
InChIKeyZYOHZMWJGBFECF-SFYMKQGBSA-N
MW1234.40 g/mol
LogP18.01
Rot. Bonds11

About CID 159872227

CID 159872227 (PubChem CID 159872227) has the molecular formula C74H109B2N13O2 and a molecular weight of 1234.40 g/mol.

Molecular Properties

Compound NameCID 159872227
PubChem CID159872227
Molecular FormulaC74H109B2N13O2
Molecular Weight1234.40 g/mol
Exact Mass1233.90
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(-c2cccc(C)c2)nn2ccccc12.CCN=C(N)N.CCNc1nccc(-c2c(-c3cccc(C)c3)nn3ccccc23)n1.Cc1cccc(-c2nn3ccccc3c2C(=O)/C=C/N(C)C)c1.[B].[B]
InChIInChI=1S/C20H19N5.C19H19N3O.C16H14N2O.C3H9N3.8C2H6.2B/c1-3-21-20-22-11-10-16(23-20)18-17-9-4-5-12-25(17)24-19(18)15-8-6-7-14(2)13-15;1-14-7-6-8-15(13-14)19-18(17(23)10-12-21(2)3)16-9-4-5-11-22(16)20-19;1-11-6-5-7-13(10-11)16-15(12(2)19)14-8-3-4-9-18(14)17-16;1-2-6-3(4)5;8*1-2;;/h4-13H,3H2,1-2H3,(H,21,22,23);4-13H,1-3H3;3-10H,1-2H3;2H2,1H3,(H4,4,5,6);8*1-2H3;;/b;12-10+;;;;;;;;;;;;
InChIKeyZYOHZMWJGBFECF-SFYMKQGBSA-N
XLogP18.01
TPSA191.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.40
LogP ≤ 518.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159872227?
The IUPAC name of CID 159872227 (CID 159872227) is not available.
What is the SMILES notation for CID 159872227?
The canonical SMILES for CID 159872227 is CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(-c2cccc(C)c2)nn2ccccc12.CCN=C(N)N.CCNc1nccc(-c2c(-c3cccc(C)c3)nn3ccccc23)n1.Cc1cccc(-c2nn3ccccc3c2C(=O)/C=C/N(C)C)c1.[B].[B].
What is the InChIKey of CID 159872227?
The InChIKey is ZYOHZMWJGBFECF-SFYMKQGBSA-N. The full InChI is InChI=1S/C20H19N5.C19H19N3O.C16H14N2O.C3H9N3.8C2H6.2B/c1-3-21-20-22-11-10-16(23-20)18-17-9-4-5-12-25(17)24-19(18)15-8-6-7-14(2)13-15;1-14-7-6-8-15(13-14)19-18(17(23)10-12-21(2)3)16-9-4-5-11-22(16)20-19;1-11-6-5-7-13(10-11)16-15(12(2)19)14-8-3-4-9-18(14)17-16;1-2-6-3(4)5;8*1-2;;/h4-13H,3H2,1-2H3,(H,21,22,23);4-13H,1-3H3;3-10H,1-2H3;2H2,1H3,(H4,4,5,6);8*1-2H3;;/b;12-10+;;;;;;;;;;;;.
What are the key properties of CID 159872227?
CID 159872227 has a molecular weight of 1234.40 g/mol, XLogP of 18.01, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159872227 is sourced from PubChem (CID 159872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).