CID 167354059

C31H30AuBN2- — CID 167354059

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1B1[C-]=[n+]2ccccc2=C1.[Au].c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/C19H22BN.C12H8N.Au/c1-14(2)17-9-7-10-18(15(3)4)19(17)20-12-16-8-5-6-11-21(16)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h5-12,14-15H,1-4H3;1-8H;/q;-1;
InChIKeyLPCWNYDJGBXQEJ-UHFFFAOYSA-N
MW638.37 g/mol
LogP5.33
Rot. Bonds3

About CID 167354059

CID 167354059 (PubChem CID 167354059) has the molecular formula C31H30AuBN2- and a molecular weight of 638.37 g/mol.

Molecular Properties

Compound NameCID 167354059
PubChem CID167354059
Molecular FormulaC31H30AuBN2-
Molecular Weight638.37 g/mol
Exact Mass638.22
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1B1[C-]=[n+]2ccccc2=C1.[Au].c1ccc2c(c1)[n-]c1ccccc12
InChIInChI=1S/C19H22BN.C12H8N.Au/c1-14(2)17-9-7-10-18(15(3)4)19(17)20-12-16-8-5-6-11-21(16)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h5-12,14-15H,1-4H3;1-8H;/q;-1;
InChIKeyLPCWNYDJGBXQEJ-UHFFFAOYSA-N
XLogP5.33
TPSA20.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide
CID 167354112
dicopper;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);3-carbazol-9-id-3-ylcarbazol-9-ide
CID 155762677
23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
CID 162771598
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CID 137328904
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1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
sodium;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ide);carbazol-9-ide;chlorogold;9H-fluorene;gold;2-methylpropan-2-olate
CID 162273315
CID 163486206
CID 163486206
butane;1-propan-2-ylnaphthalene
CID 157253186
bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);nickel(2+)
CID 5246282
1-bromo-2-methoxy-3-propan-2-ylbenzene
CID 11333670

Frequently Asked Questions

What is the IUPAC name of CID 167354059?
The IUPAC name of CID 167354059 (CID 167354059) is not available.
What is the SMILES notation for CID 167354059?
The canonical SMILES for CID 167354059 is CC(C)c1cccc(C(C)C)c1B1[C-]=[n+]2ccccc2=C1.[Au].c1ccc2c(c1)[n-]c1ccccc12.
What is the InChIKey of CID 167354059?
The InChIKey is LPCWNYDJGBXQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN.C12H8N.Au/c1-14(2)17-9-7-10-18(15(3)4)19(17)20-12-16-8-5-6-11-21(16)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h5-12,14-15H,1-4H3;1-8H;/q;-1;.
What are the key properties of CID 167354059?
CID 167354059 has a molecular weight of 638.37 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167354059 is sourced from PubChem (CID 167354059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).