CID 118855579

C55H54BCuN6S — CID 118855579

IUPAC—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39BN6.C19H16S.Cu/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;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h10-21H,1-9H3;1-15,20H;/q-1;;+2/p-1
InChIKeyNVNJFNPLPLDCIV-UHFFFAOYSA-M
MW905.50 g/mol
LogP12.51
Rot. Bonds9

About CID 118855579

CID 118855579 (PubChem CID 118855579) has the molecular formula C55H54BCuN6S and a molecular weight of 905.50 g/mol.

Molecular Properties

Compound NameCID 118855579
PubChem CID118855579
Molecular FormulaC55H54BCuN6S
Molecular Weight905.50 g/mol
Exact Mass904.35
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.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39BN6.C19H16S.Cu/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;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h10-21H,1-9H3;1-15,20H;/q-1;;+2/p-1
InChIKeyNVNJFNPLPLDCIV-UHFFFAOYSA-M
XLogP12.51
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.50
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118855579?
The IUPAC name of CID 118855579 (CID 118855579) is not available.
What is the SMILES notation for CID 118855579?
The canonical SMILES for CID 118855579 is Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 118855579?
The InChIKey is NVNJFNPLPLDCIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39BN6.C19H16S.Cu/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;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h10-21H,1-9H3;1-15,20H;/q-1;;+2/p-1.
What are the key properties of CID 118855579?
CID 118855579 has a molecular weight of 905.50 g/mol, XLogP of 12.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118855579 is sourced from PubChem (CID 118855579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).