CID 158462654

C66H71BN4NaP2 — CID 158462654

IUPAC—
SMILESCc1ccccc1/C=N/C1CCCCC1/N=C\c1ccccc1P(c1ccccc1)c1ccccc1.Cc1ccccc1CNC1CCCCC1NCc1ccccc1P(c1ccccc1)c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C33H37N2P.C33H33N2P.B.Na.H/c2*1-26-14-8-9-15-27(26)24-34-31-21-11-12-22-32(31)35-25-28-16-10-13-23-33(28)36(29-17-4-2-5-18-29)30-19-6-3-7-20-30;;;/h2-10,13-20,23,31-32,34-35H,11-12,21-22,24-25H2,1H3;2-10,13-20,23-25,31-32H,11-12,21-22H2,1H3;;;/q;;;+1;-1/b;34-24+,35-25-;;;
InChIKeyCWSCDZCOSKHJAR-YMUHBKLRSA-N
MW1016.07 g/mol
LogP9.28
Rot. Bonds16

About CID 158462654

CID 158462654 (PubChem CID 158462654) has the molecular formula C66H71BN4NaP2 and a molecular weight of 1016.07 g/mol.

Molecular Properties

Compound NameCID 158462654
PubChem CID158462654
Molecular FormulaC66H71BN4NaP2
Molecular Weight1016.07 g/mol
Exact Mass1015.51
IUPAC Name—
SMILESCc1ccccc1/C=N/C1CCCCC1/N=C\c1ccccc1P(c1ccccc1)c1ccccc1.Cc1ccccc1CNC1CCCCC1NCc1ccccc1P(c1ccccc1)c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C33H37N2P.C33H33N2P.B.Na.H/c2*1-26-14-8-9-15-27(26)24-34-31-21-11-12-22-32(31)35-25-28-16-10-13-23-33(28)36(29-17-4-2-5-18-29)30-19-6-3-7-20-30;;;/h2-10,13-20,23,31-32,34-35H,11-12,21-22,24-25H2,1H3;2-10,13-20,23-25,31-32H,11-12,21-22H2,1H3;;;/q;;;+1;-1/b;34-24+,35-25-;;;
InChIKeyCWSCDZCOSKHJAR-YMUHBKLRSA-N
XLogP9.28
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.07
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2-diphenylphosphanylphenyl)methyl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexan-1-amine
CID 15532952
dichlorocobalt;N-[2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]-1-(2-methylphenyl)methanimine
CID 158379041
1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 11332064
dichlororuthenium;1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 11721979
1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride
CID 173187520
trans-(1R,2R)-1-N,2-N-bis[(2-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 15739492
N-cyclohexyl-1-(2-diphenylphosphanylphenyl)methanimine
CID 11280187
bis(dichloromethane);dichloromethyl(dichloromethylchloronio)chloranium;1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;bis(ruthenium(2+));dichloride;dihexafluorophosphate;dihydrate
CID 139097996
2-methyl-N-[(2-methylphenyl)methyl]cyclohexan-1-amine
CID 43081283
2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71502120
2-[[[(1R,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 136715158
2-[[[(1S,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 155247152

Frequently Asked Questions

What is the IUPAC name of CID 158462654?
The IUPAC name of CID 158462654 (CID 158462654) is not available.
What is the SMILES notation for CID 158462654?
The canonical SMILES for CID 158462654 is Cc1ccccc1/C=N/C1CCCCC1/N=C\c1ccccc1P(c1ccccc1)c1ccccc1.Cc1ccccc1CNC1CCCCC1NCc1ccccc1P(c1ccccc1)c1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 158462654?
The InChIKey is CWSCDZCOSKHJAR-YMUHBKLRSA-N. The full InChI is InChI=1S/C33H37N2P.C33H33N2P.B.Na.H/c2*1-26-14-8-9-15-27(26)24-34-31-21-11-12-22-32(31)35-25-28-16-10-13-23-33(28)36(29-17-4-2-5-18-29)30-19-6-3-7-20-30;;;/h2-10,13-20,23,31-32,34-35H,11-12,21-22,24-25H2,1H3;2-10,13-20,23-25,31-32H,11-12,21-22H2,1H3;;;/q;;;+1;-1/b;34-24+,35-25-;;;.
What are the key properties of CID 158462654?
CID 158462654 has a molecular weight of 1016.07 g/mol, XLogP of 9.28, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158462654 is sourced from PubChem (CID 158462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).