CID 157307991

C24H29BN2 — CID 157307991

IUPAC—
SMILESCCCCCC1CCC(c2ccc(C#N)cc2)CC1.[B]C(=C)C#CC#CN
InChIInChI=1S/C18H25N.C6H4BN/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-6(7)4-2-3-5-8/h8-9,12-13,15,17H,2-7,10-11H2,1H3;1,8H2
InChIKeySJCDZPQWJMMLPY-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.00
Rot. Bonds5

About CID 157307991

CID 157307991 (PubChem CID 157307991) has the molecular formula C24H29BN2 and a molecular weight of 356.32 g/mol.

Molecular Properties

Compound NameCID 157307991
PubChem CID157307991
Molecular FormulaC24H29BN2
Molecular Weight356.32 g/mol
Exact Mass356.24
IUPAC Name—
SMILESCCCCCC1CCC(c2ccc(C#N)cc2)CC1.[B]C(=C)C#CC#CN
InChIInChI=1S/C18H25N.C6H4BN/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-6(7)4-2-3-5-8/h8-9,12-13,15,17H,2-7,10-11H2,1H3;1,8H2
InChIKeySJCDZPQWJMMLPY-UHFFFAOYSA-N
XLogP5.00
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
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CID 67707796
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267

Frequently Asked Questions

What is the IUPAC name of CID 157307991?
The IUPAC name of CID 157307991 (CID 157307991) is not available.
What is the SMILES notation for CID 157307991?
The canonical SMILES for CID 157307991 is CCCCCC1CCC(c2ccc(C#N)cc2)CC1.[B]C(=C)C#CC#CN.
What is the InChIKey of CID 157307991?
The InChIKey is SJCDZPQWJMMLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N.C6H4BN/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-6(7)4-2-3-5-8/h8-9,12-13,15,17H,2-7,10-11H2,1H3;1,8H2.
What are the key properties of CID 157307991?
CID 157307991 has a molecular weight of 356.32 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157307991 is sourced from PubChem (CID 157307991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).