CID 159456943

C96H127B10N15Ru5 — CID 159456943

IUPAC—
SMILESCB1N(c2[c-]cccc2)[CH-]N(c2ccccc2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Ru/c1-4-5-6-13-18-26-22(2)24(20-14-9-7-10-15-20)19-25(23(26)3)21-16-11-8-12-17-21;1-4-5-12-17-25-21(2)23(19-13-8-6-9-14-19)18-24(22(25)3)20-15-10-7-11-16-20;1-4-5-16-24-20(2)22(18-12-8-6-9-13-18)17-23(21(24)3)19-14-10-7-11-15-19;1-16(2)23-19(3)21(17-11-7-5-8-12-17)15-22(20(23)4)18-13-9-6-10-14-18;1-4-15-23-19(2)21(17-11-7-5-8-12-17)16-22(20(23)3)18-13-9-6-10-14-18;;;;;/h7-12,14-16,19H,4-6,13,18H2,1-3H3;6-11,13-15,18H,4-5,12,17H2,1-3H3;6-14,17H,4-5,16H2,1-3H3;5-13,15-16H,1-4H3;5-13,16H,4,15H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKQFCWYONNJACAC-UHFFFAOYSA-N
MW2104.65 g/mol
LogP21.73
Rot. Bonds25

About CID 159456943

CID 159456943 (PubChem CID 159456943) has the molecular formula C96H127B10N15Ru5 and a molecular weight of 2104.65 g/mol.

Molecular Properties

Compound NameCID 159456943
PubChem CID159456943
Molecular FormulaC96H127B10N15Ru5
Molecular Weight2104.65 g/mol
Exact Mass2109.65
IUPAC Name—
SMILESCB1N(c2[c-]cccc2)[CH-]N(c2ccccc2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Ru/c1-4-5-6-13-18-26-22(2)24(20-14-9-7-10-15-20)19-25(23(26)3)21-16-11-8-12-17-21;1-4-5-12-17-25-21(2)23(19-13-8-6-9-14-19)18-24(22(25)3)20-15-10-7-11-16-20;1-4-5-16-24-20(2)22(18-12-8-6-9-13-18)17-23(21(24)3)19-14-10-7-11-15-19;1-16(2)23-19(3)21(17-11-7-5-8-12-17)15-22(20(23)4)18-13-9-6-10-14-18;1-4-15-23-19(2)21(17-11-7-5-8-12-17)16-22(20(23)3)18-13-9-6-10-14-18;;;;;/h7-12,14-16,19H,4-6,13,18H2,1-3H3;6-11,13-15,18H,4-5,12,17H2,1-3H3;6-14,17H,4-5,16H2,1-3H3;5-13,15-16H,1-4H3;5-13,16H,4,15H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKQFCWYONNJACAC-UHFFFAOYSA-N
XLogP21.73
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.65
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159456943?
The IUPAC name of CID 159456943 (CID 159456943) is not available.
What is the SMILES notation for CID 159456943?
The canonical SMILES for CID 159456943 is CB1N(c2[c-]cccc2)[CH-]N(c2ccccc2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.CCCN1B(C)N(c2[c-]cccc2)[CH-]N(c2ccccc2)B1C.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of CID 159456943?
The InChIKey is KQFCWYONNJACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Ru/c1-4-5-6-13-18-26-22(2)24(20-14-9-7-10-15-20)19-25(23(26)3)21-16-11-8-12-17-21;1-4-5-12-17-25-21(2)23(19-13-8-6-9-14-19)18-24(22(25)3)20-15-10-7-11-16-20;1-4-5-16-24-20(2)22(18-12-8-6-9-13-18)17-23(21(24)3)19-14-10-7-11-15-19;1-16(2)23-19(3)21(17-11-7-5-8-12-17)15-22(20(23)4)18-13-9-6-10-14-18;1-4-15-23-19(2)21(17-11-7-5-8-12-17)16-22(20(23)3)18-13-9-6-10-14-18;;;;;/h7-12,14-16,19H,4-6,13,18H2,1-3H3;6-11,13-15,18H,4-5,12,17H2,1-3H3;6-14,17H,4-5,16H2,1-3H3;5-13,15-16H,1-4H3;5-13,16H,4,15H2,1-3H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159456943?
CID 159456943 has a molecular weight of 2104.65 g/mol, XLogP of 21.73, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159456943 is sourced from PubChem (CID 159456943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).