CID 142965544

C34H49B2N2O3 — CID 142965544

IUPAC—
SMILESCCCCCCCN(CCCCCCN(Cc1ccccc1)Cc1ccccc1[B]O)Cc1ccccc1B(O)O
InChIInChI=1S/C34H49B2N2O3/c1-2-3-4-5-15-24-37(29-32-21-12-14-23-34(32)36(40)41)25-16-6-7-17-26-38(27-30-18-9-8-10-19-30)28-31-20-11-13-22-33(31)35-39/h8-14,18-23,39-41H,2-7,15-17,24-29H2,1H3
InChIKeyADAUOIVEHKTVMY-UHFFFAOYSA-N
MW555.40 g/mol
LogP4.64
Rot. Bonds21

About CID 142965544

CID 142965544 (PubChem CID 142965544) has the molecular formula C34H49B2N2O3 and a molecular weight of 555.40 g/mol.

Molecular Properties

Compound NameCID 142965544
PubChem CID142965544
Molecular FormulaC34H49B2N2O3
Molecular Weight555.40 g/mol
Exact Mass555.39
IUPAC Name—
SMILESCCCCCCCN(CCCCCCN(Cc1ccccc1)Cc1ccccc1[B]O)Cc1ccccc1B(O)O
InChIInChI=1S/C34H49B2N2O3/c1-2-3-4-5-15-24-37(29-32-21-12-14-23-34(32)36(40)41)25-16-6-7-17-26-38(27-30-18-9-8-10-19-30)28-31-20-11-13-22-33(31)35-39/h8-14,18-23,39-41H,2-7,15-17,24-29H2,1H3
InChIKeyADAUOIVEHKTVMY-UHFFFAOYSA-N
XLogP4.64
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.40
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N,N-dibenzyldodecan-1-amine
CID 11508874
N,N-dibenzylnonan-1-amine;hydrochloride
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CID 123983090
2-[benzyl(nonyl)amino]ethanol
CID 63469962
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
CID 153385010
CID 153385010
[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 11050619
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
4-[benzyl(propyl)amino]butan-1-ol
CID 130822527

Frequently Asked Questions

What is the IUPAC name of CID 142965544?
The IUPAC name of CID 142965544 (CID 142965544) is not available.
What is the SMILES notation for CID 142965544?
The canonical SMILES for CID 142965544 is CCCCCCCN(CCCCCCN(Cc1ccccc1)Cc1ccccc1[B]O)Cc1ccccc1B(O)O.
What is the InChIKey of CID 142965544?
The InChIKey is ADAUOIVEHKTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49B2N2O3/c1-2-3-4-5-15-24-37(29-32-21-12-14-23-34(32)36(40)41)25-16-6-7-17-26-38(27-30-18-9-8-10-19-30)28-31-20-11-13-22-33(31)35-39/h8-14,18-23,39-41H,2-7,15-17,24-29H2,1H3.
What are the key properties of CID 142965544?
CID 142965544 has a molecular weight of 555.40 g/mol, XLogP of 4.64, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142965544 is sourced from PubChem (CID 142965544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).