CID 118855572

C55H54BCuN7OS — CID 118855572

IUPAC—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C36H39BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1
InChIKeyNWBOZJJEKPKKIL-UHFFFAOYSA-N
MW935.51 g/mol
LogP13.37
Rot. Bonds11

About CID 118855572

CID 118855572 (PubChem CID 118855572) has the molecular formula C55H54BCuN7OS and a molecular weight of 935.51 g/mol.

Molecular Properties

Compound NameCID 118855572
PubChem CID118855572
Molecular FormulaC55H54BCuN7OS
Molecular Weight935.51 g/mol
Exact Mass934.35
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.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C36H39BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1
InChIKeyNWBOZJJEKPKKIL-UHFFFAOYSA-N
XLogP13.37
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.51
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

MesTpTl
CID 11239694
MesTpCu(THF)
CID 118855571
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855576
CID 118855576
CID 118855577
CID 118855577
CID 118855579
CID 118855579
CID 129892862
CID 129892862
CID 129892865
CID 129892865
CID 129892867
CID 129892867
CID 129892869
CID 129892869

Frequently Asked Questions

What is the IUPAC name of CID 118855572?
The IUPAC name of CID 118855572 (CID 118855572) is not available.
What is the SMILES notation for CID 118855572?
The canonical SMILES for CID 118855572 is Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+].
What is the InChIKey of CID 118855572?
The InChIKey is NWBOZJJEKPKKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1.
What are the key properties of CID 118855572?
CID 118855572 has a molecular weight of 935.51 g/mol, XLogP of 13.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118855572 is sourced from PubChem (CID 118855572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).