[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane

C33H31Cl2NOSi — CID 172860203

IUPAC[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCc1c(-c2ccccc2Cl)c[nH]c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31Cl2NOSi/c1-33(2,3)38(24-14-6-4-7-15-24,25-16-8-5-9-17-25)37-23-29-28(26-18-10-12-20-30(26)34)22-36-32(29)27-19-11-13-21-31(27)35/h4-22,36H,23H2,1-3H3
InChIKeyZGCBVVXNSBUIKM-UHFFFAOYSA-N
MW556.61 g/mol
LogP8.73
Rot. Bonds7

About [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane

[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 172860203) has the molecular formula C33H31Cl2NOSi and a molecular weight of 556.61 g/mol. Its IUPAC name is [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID172860203
Molecular FormulaC33H31Cl2NOSi
Molecular Weight556.61 g/mol
Exact Mass555.16
IUPAC Name[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCc1c(-c2ccccc2Cl)c[nH]c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31Cl2NOSi/c1-33(2,3)38(24-14-6-4-7-15-24,25-16-8-5-9-17-25)37-23-29-28(26-18-10-12-20-30(26)34)22-36-32(29)27-19-11-13-21-31(27)35/h4-22,36H,23H2,1-3H3
InChIKeyZGCBVVXNSBUIKM-UHFFFAOYSA-N
XLogP8.73
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane (CID 172860203) is [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCc1c(-c2ccccc2Cl)c[nH]c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is ZGCBVVXNSBUIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2NOSi/c1-33(2,3)38(24-14-6-4-7-15-24,25-16-8-5-9-17-25)37-23-29-28(26-18-10-12-20-30(26)34)22-36-32(29)27-19-11-13-21-31(27)35/h4-22,36H,23H2,1-3H3.
What are the key properties of [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane?
[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 556.61 g/mol, XLogP of 8.73, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 172860203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).