CID 57069232

C39H52BN2O2 — CID 57069232

IUPAC—
SMILESCCCCCCCCCCCCn1c(-c2ccccc2)cnc1[B]CCCC(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C39H52BN2O2/c1-4-5-6-7-8-9-10-11-12-20-30-42-36(32-22-14-13-15-23-32)31-41-39(42)40-29-21-26-33(34-24-16-18-27-37(34)43-2)35-25-17-19-28-38(35)44-3/h13-19,22-25,27-28,31,33H,4-12,20-21,26,29-30H2,1-3H3
InChIKeyKKQSENHPLJILRK-UHFFFAOYSA-N
MW591.67 g/mol
LogP9.85
Rot. Bonds21

About CID 57069232

CID 57069232 (PubChem CID 57069232) has the molecular formula C39H52BN2O2 and a molecular weight of 591.67 g/mol.

Molecular Properties

Compound NameCID 57069232
PubChem CID57069232
Molecular FormulaC39H52BN2O2
Molecular Weight591.67 g/mol
Exact Mass591.41
IUPAC Name—
SMILESCCCCCCCCCCCCn1c(-c2ccccc2)cnc1[B]CCCC(c1ccccc1OC)c1ccccc1OC
InChIInChI=1S/C39H52BN2O2/c1-4-5-6-7-8-9-10-11-12-20-30-42-36(32-22-14-13-15-23-32)31-41-39(42)40-29-21-26-33(34-24-16-18-27-37(34)43-2)35-25-17-19-28-38(35)44-3/h13-19,22-25,27-28,31,33H,4-12,20-21,26,29-30H2,1-3H3
InChIKeyKKQSENHPLJILRK-UHFFFAOYSA-N
XLogP9.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-1-tridecylimidazol-2-amine
CID 50941022
1-pentyl-5-phenylimidazol-2-amine
CID 6917245
5-(4-phenylphenyl)-1-undecylimidazol-2-amine
CID 50941063
CID 57052104
CID 57052104
2-[1-(2-hydroxy-3-methoxyphenyl)dodecyl]-6-methoxyphenol
CID 167458062
5-(4-methoxyphenyl)-1-octylimidazol-2-amine
CID 50941070
5-(4-chlorophenyl)-1-tetradecylimidazol-2-amine
CID 50941055
2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
CID 43327210
1-(2-methoxyphenyl)-N-methylhexan-1-amine
CID 62608289
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
1-butyl-6-phenylpyrimidin-2-one
CID 102529038
3,3-bis(2-methoxyphenyl)propylphosphane
CID 57073175

Frequently Asked Questions

What is the IUPAC name of CID 57069232?
The IUPAC name of CID 57069232 (CID 57069232) is not available.
What is the SMILES notation for CID 57069232?
The canonical SMILES for CID 57069232 is CCCCCCCCCCCCn1c(-c2ccccc2)cnc1[B]CCCC(c1ccccc1OC)c1ccccc1OC.
What is the InChIKey of CID 57069232?
The InChIKey is KKQSENHPLJILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52BN2O2/c1-4-5-6-7-8-9-10-11-12-20-30-42-36(32-22-14-13-15-23-32)31-41-39(42)40-29-21-26-33(34-24-16-18-27-37(34)43-2)35-25-17-19-28-38(35)44-3/h13-19,22-25,27-28,31,33H,4-12,20-21,26,29-30H2,1-3H3.
What are the key properties of CID 57069232?
CID 57069232 has a molecular weight of 591.67 g/mol, XLogP of 9.85, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57069232 is sourced from PubChem (CID 57069232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).