tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane

C38H35O4PSSi — CID 102007543

IUPACtert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c(Sc2ccccc2)c1
InChIInChI=1S/C38H35O4PSSi/c1-38(2,3)45(4,5)42-28-21-24-32(35(25-28)44-29-15-7-6-8-16-29)39-43-40-33-22-19-26-13-9-11-17-30(26)36(33)37-31-18-12-10-14-27(31)20-23-34(37)41-43/h6-25H,1-5H3
InChIKeyRUJKUSZIFWVJSD-UHFFFAOYSA-N
MW646.82 g/mol
LogP12.97
Rot. Bonds6

About tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane

tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane (PubChem CID 102007543) has the molecular formula C38H35O4PSSi and a molecular weight of 646.82 g/mol. Its IUPAC name is tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane
PubChem CID102007543
Molecular FormulaC38H35O4PSSi
Molecular Weight646.82 g/mol
Exact Mass646.18
IUPAC Nametert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c(Sc2ccccc2)c1
InChIInChI=1S/C38H35O4PSSi/c1-38(2,3)45(4,5)42-28-21-24-32(35(25-28)44-29-15-7-6-8-16-29)39-43-40-33-22-19-26-13-9-11-17-30(26)36(33)37-31-18-12-10-14-27(31)20-23-34(37)41-43/h6-25H,1-5H3
InChIKeyRUJKUSZIFWVJSD-UHFFFAOYSA-N
XLogP12.97
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane (CID 102007543) is tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c(Sc2ccccc2)c1.
What is the InChIKey of tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane?
The InChIKey is RUJKUSZIFWVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35O4PSSi/c1-38(2,3)45(4,5)42-28-21-24-32(35(25-28)44-29-15-7-6-8-16-29)39-43-40-33-22-19-26-13-9-11-17-30(26)36(33)37-31-18-12-10-14-27(31)20-23-34(37)41-43/h6-25H,1-5H3.
What are the key properties of tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane?
tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane has a molecular weight of 646.82 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3-phenylsulfanylphenoxy]-dimethylsilane is sourced from PubChem (CID 102007543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).