CID 172792471

C54H48N2O2Si2 — CID 172792471

IUPAC—
SMILESOc1c(CN[C@H](c2ccccc2)[C@H](NCc2cccc([Si]C(c3ccccc3)c3ccccc3)c2O)c2ccccc2)cccc1[Si]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H48N2O2Si2/c57-51-45(33-19-35-47(51)59-53(41-25-11-3-12-26-41)42-27-13-4-14-28-42)37-55-49(39-21-7-1-8-22-39)50(40-23-9-2-10-24-40)56-38-46-34-20-36-48(52(46)58)60-54(43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-36,49-50,53-58H,37-38H2/t49-,50-/m1/s1
InChIKeyBIXUCDQXNQBWCN-CDKYPKJRSA-N
MW813.16 g/mol
LogP9.70
Rot. Bonds17

About CID 172792471

CID 172792471 (PubChem CID 172792471) has the molecular formula C54H48N2O2Si2 and a molecular weight of 813.16 g/mol.

Molecular Properties

Compound NameCID 172792471
PubChem CID172792471
Molecular FormulaC54H48N2O2Si2
Molecular Weight813.16 g/mol
Exact Mass812.33
IUPAC Name—
SMILESOc1c(CN[C@H](c2ccccc2)[C@H](NCc2cccc([Si]C(c3ccccc3)c3ccccc3)c2O)c2ccccc2)cccc1[Si]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H48N2O2Si2/c57-51-45(33-19-35-47(51)59-53(41-25-11-3-12-26-41)42-27-13-4-14-28-42)37-55-49(39-21-7-1-8-22-39)50(40-23-9-2-10-24-40)56-38-46-34-20-36-48(52(46)58)60-54(43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-36,49-50,53-58H,37-38H2/t49-,50-/m1/s1
InChIKeyBIXUCDQXNQBWCN-CDKYPKJRSA-N
XLogP9.70
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.16
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1R,2R)-2-[[2-hydroxy-3-[methyl(diphenyl)silyl]phenyl]methylamino]-1,2-diphenylethyl]amino]methyl]-6-[methyl(diphenyl)silyl]phenol
CID 54159323
N,N'-bis(naphthalen-1-ylmethyl)-1,2-diphenylethane-1,2-diamine
CID 66986622
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
CID 51117351
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol
CID 102469425
(2R)-N,N'-bis[(2-diphenylphosphanylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 89057700
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
1,2-diphenyl-N,N'-bis[(2,4,5-trimethylphenyl)methyl]ethane-1,2-diamine
CID 139633406
2-[[(2,2-dimethyl-1-phenylpropyl)amino]methyl]-6-fluorophenol
CID 115951224
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol
CID 115904610
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543

Frequently Asked Questions

What is the IUPAC name of CID 172792471?
The IUPAC name of CID 172792471 (CID 172792471) is not available.
What is the SMILES notation for CID 172792471?
The canonical SMILES for CID 172792471 is Oc1c(CN[C@H](c2ccccc2)[C@H](NCc2cccc([Si]C(c3ccccc3)c3ccccc3)c2O)c2ccccc2)cccc1[Si]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 172792471?
The InChIKey is BIXUCDQXNQBWCN-CDKYPKJRSA-N. The full InChI is InChI=1S/C54H48N2O2Si2/c57-51-45(33-19-35-47(51)59-53(41-25-11-3-12-26-41)42-27-13-4-14-28-42)37-55-49(39-21-7-1-8-22-39)50(40-23-9-2-10-24-40)56-38-46-34-20-36-48(52(46)58)60-54(43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-36,49-50,53-58H,37-38H2/t49-,50-/m1/s1.
What are the key properties of CID 172792471?
CID 172792471 has a molecular weight of 813.16 g/mol, XLogP of 9.70, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172792471 is sourced from PubChem (CID 172792471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).