CID 18982588

C42H40BNOS — CID 18982588

IUPAC—
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24B.C20H16NOS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h4-18H,2-3,19H2,1H3;1-14H,16H2/q-1;+1
InChIKeyDLTUFWGKSJOALP-UHFFFAOYSA-N
MW617.67 g/mol
LogP8.63
Rot. Bonds10

About CID 18982588

CID 18982588 (PubChem CID 18982588) has the molecular formula C42H40BNOS and a molecular weight of 617.67 g/mol.

Molecular Properties

Compound NameCID 18982588
PubChem CID18982588
Molecular FormulaC42H40BNOS
Molecular Weight617.67 g/mol
Exact Mass617.29
IUPAC Name—
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24B.C20H16NOS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h4-18H,2-3,19H2,1H3;1-14H,16H2/q-1;+1
InChIKeyDLTUFWGKSJOALP-UHFFFAOYSA-N
XLogP8.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 139733227
CID 139733227
bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide
CID 18982362
butyl(triphenyl)boranuide;(4-chlorophenyl)-triphenylboranuide;(4-cyanophenyl)-triphenylboranuide;(4-fluorophenyl)-triphenylboranuide;tetrakis(4-chlorophenyl)boranuide;tetrakis(4-fluorophenyl)boranuide;tetraphenylboranuide
CID 159199810
benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
CID 18982460
butyl-tris(4-methylphenyl)boranuide
CID 18400281
benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
CID 139835897
4-heptylbenzonitrile
CID 575863
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
butyl(triphenyl)boranuide;ethoxy-methyl-phenylsulfanium
CID 19047913
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686

Frequently Asked Questions

What is the IUPAC name of CID 18982588?
The IUPAC name of CID 18982588 (CID 18982588) is not available.
What is the SMILES notation for CID 18982588?
The canonical SMILES for CID 18982588 is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#Cc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 18982588?
The InChIKey is DLTUFWGKSJOALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C20H16NOS/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;21-15-17-11-13-18(14-12-17)16-23(22,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h4-18H,2-3,19H2,1H3;1-14H,16H2/q-1;+1.
What are the key properties of CID 18982588?
CID 18982588 has a molecular weight of 617.67 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18982588 is sourced from PubChem (CID 18982588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).