dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane

C45H28N4OSSi — CID 140924336

IUPACdibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccnc(-n3c4ccccc4c4c5c(ccc43)oc3ncccc35)n2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H28N4OSSi/c1-3-13-29(14-4-1)52(30-15-5-2-6-16-30,39-23-11-19-32-31-17-8-10-22-38(31)51-43(32)39)40-26-28-47-45(48-40)49-35-21-9-7-18-33(35)41-36(49)24-25-37-42(41)34-20-12-27-46-44(34)50-37/h1-28H
InChIKeyBQIGKVHXNZAKNJ-UHFFFAOYSA-N
MW700.90 g/mol
LogP8.61
Rot. Bonds5

About dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane

dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane (PubChem CID 140924336) has the molecular formula C45H28N4OSSi and a molecular weight of 700.90 g/mol. Its IUPAC name is dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane.

Molecular Properties

Compound Namedibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane
PubChem CID140924336
Molecular FormulaC45H28N4OSSi
Molecular Weight700.90 g/mol
Exact Mass700.18
IUPAC Namedibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccnc(-n3c4ccccc4c4c5c(ccc43)oc3ncccc35)n2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H28N4OSSi/c1-3-13-29(14-4-1)52(30-15-5-2-6-16-30,39-23-11-19-32-31-17-8-10-22-38(31)51-43(32)39)40-26-28-47-45(48-40)49-35-21-9-7-18-33(35)41-36(49)24-25-37-42(41)34-20-12-27-46-44(34)50-37/h1-28H
InChIKeyBQIGKVHXNZAKNJ-UHFFFAOYSA-N
XLogP8.61
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane 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 dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane?
The IUPAC name of dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane (CID 140924336) is dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane.
What is the SMILES notation for dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane?
The canonical SMILES for dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2ccnc(-n3c4ccccc4c4c5c(ccc43)oc3ncccc35)n2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane?
The InChIKey is BQIGKVHXNZAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4OSSi/c1-3-13-29(14-4-1)52(30-15-5-2-6-16-30,39-23-11-19-32-31-17-8-10-22-38(31)51-43(32)39)40-26-28-47-45(48-40)49-35-21-9-7-18-33(35)41-36(49)24-25-37-42(41)34-20-12-27-46-44(34)50-37/h1-28H.
What are the key properties of dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane?
dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane has a molecular weight of 700.90 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophen-4-yl-[2-(9-oxa-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)pyrimidin-4-yl]-diphenylsilane is sourced from PubChem (CID 140924336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).