CID 118855574

C36H39BN6Tl — CID 118855574

IUPAC—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Tl+]
InChIInChI=1S/C36H39BN6.Tl/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;/h10-21H,1-9H3;/q-1;+1
InChIKeyRJVKVUNYBODXGM-UHFFFAOYSA-N
MW770.95 g/mol
LogP7.60
Rot. Bonds6

About CID 118855574

CID 118855574 (PubChem CID 118855574) has the molecular formula C36H39BN6Tl and a molecular weight of 770.95 g/mol.

Molecular Properties

Compound NameCID 118855574
PubChem CID118855574
Molecular FormulaC36H39BN6Tl
Molecular Weight770.95 g/mol
Exact Mass771.31
IUPAC Name—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Tl+]
InChIInChI=1S/C36H39BN6.Tl/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;/h10-21H,1-9H3;/q-1;+1
InChIKeyRJVKVUNYBODXGM-UHFFFAOYSA-N
XLogP7.60
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118855574?
The IUPAC name of CID 118855574 (CID 118855574) is not available.
What is the SMILES notation for CID 118855574?
The canonical SMILES for CID 118855574 is Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Tl+].
What is the InChIKey of CID 118855574?
The InChIKey is RJVKVUNYBODXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN6.Tl/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;/h10-21H,1-9H3;/q-1;+1.
What are the key properties of CID 118855574?
CID 118855574 has a molecular weight of 770.95 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118855574 is sourced from PubChem (CID 118855574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).