CID 158650188

C96H127B10N15Os5 — CID 158650188

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.[Os+2].[Os+2].[Os+2].[Os+2].[Os+2]
InChIInChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Os/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
InChIKeyQFVAMPISWWWSFQ-UHFFFAOYSA-N
MW2550.45 g/mol
LogP21.73
Rot. Bonds25

About CID 158650188

CID 158650188 (PubChem CID 158650188) has the molecular formula C96H127B10N15Os5 and a molecular weight of 2550.45 g/mol.

Molecular Properties

Compound NameCID 158650188
PubChem CID158650188
Molecular FormulaC96H127B10N15Os5
Molecular Weight2550.45 g/mol
Exact Mass2559.94
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.[Os+2].[Os+2].[Os+2].[Os+2].[Os+2]
InChIInChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Os/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
InChIKeyQFVAMPISWWWSFQ-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 ≤ 5002550.45
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 158650188?
The IUPAC name of CID 158650188 (CID 158650188) is not available.
What is the SMILES notation for CID 158650188?
The canonical SMILES for CID 158650188 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.[Os+2].[Os+2].[Os+2].[Os+2].[Os+2].
What is the InChIKey of CID 158650188?
The InChIKey is QFVAMPISWWWSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29B2N3.C20H27B2N3.C19H25B2N3.2C18H23B2N3.5Os/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 158650188?
CID 158650188 has a molecular weight of 2550.45 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 158650188 is sourced from PubChem (CID 158650188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).