1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide

C48H28N2O3S2 — CID 122435428

IUPAC1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3cccc4c3sc3c(N5c6ccccc6Oc6cc7c8ccccc8n(-c8ccccc8)c7cc65)cccc34)cccc21
InChIInChI=1S/C48H28N2O3S2/c51-55(52)44-25-9-5-16-35(44)46-31(17-12-26-45(46)55)32-18-10-19-33-34-20-11-23-39(48(34)54-47(32)33)50-38-22-7-8-24-42(38)53-43-27-36-30-15-4-6-21-37(30)49(40(36)28-41(43)50)29-13-2-1-3-14-29/h1-28H
InChIKeyUKADSLHUHFLMID-UHFFFAOYSA-N
MW744.90 g/mol
LogP13.21
Rot. Bonds3

About 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide

1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide (PubChem CID 122435428) has the molecular formula C48H28N2O3S2 and a molecular weight of 744.90 g/mol. Its IUPAC name is 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide
PubChem CID122435428
Molecular FormulaC48H28N2O3S2
Molecular Weight744.90 g/mol
Exact Mass744.15
IUPAC Name1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3cccc4c3sc3c(N5c6ccccc6Oc6cc7c8ccccc8n(-c8ccccc8)c7cc65)cccc34)cccc21
InChIInChI=1S/C48H28N2O3S2/c51-55(52)44-25-9-5-16-35(44)46-31(17-12-26-45(46)55)32-18-10-19-33-34-20-11-23-39(48(34)54-47(32)33)50-38-22-7-8-24-42(38)53-43-27-36-30-15-4-6-21-37(30)49(40(36)28-41(43)50)29-13-2-1-3-14-29/h1-28H
InChIKeyUKADSLHUHFLMID-UHFFFAOYSA-N
XLogP13.21
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide 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 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide (CID 122435428) is 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2c(-c3cccc4c3sc3c(N5c6ccccc6Oc6cc7c8ccccc8n(-c8ccccc8)c7cc65)cccc34)cccc21.
What is the InChIKey of 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is UKADSLHUHFLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O3S2/c51-55(52)44-25-9-5-16-35(44)46-31(17-12-26-45(46)55)32-18-10-19-33-34-20-11-23-39(48(34)54-47(32)33)50-38-22-7-8-24-42(38)53-43-27-36-30-15-4-6-21-37(30)49(40(36)28-41(43)50)29-13-2-1-3-14-29/h1-28H.
What are the key properties of 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide?
1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 744.90 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(10-phenyl-21-oxa-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)dibenzothiophen-4-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 122435428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).