9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C29H16N2OS — CID 123218236

IUPAC9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESc1ccc2c(c1)oc1c2ccc2c1c1ccncc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C29H16N2OS/c1-3-7-25-18(5-1)20-10-11-23-28(29(20)32-25)21-13-14-30-16-24(21)31(23)17-9-12-27-22(15-17)19-6-2-4-8-26(19)33-27/h1-16H
InChIKeyKBPKMMCDRAHQHC-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 123218236) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID123218236
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESc1ccc2c(c1)oc1c2ccc2c1c1ccncc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C29H16N2OS/c1-3-7-25-18(5-1)20-10-11-23-28(29(20)32-25)21-13-14-30-16-24(21)31(23)17-9-12-27-22(15-17)19-6-2-4-8-26(19)33-27/h1-16H
InChIKeyKBPKMMCDRAHQHC-UHFFFAOYSA-N
XLogP8.45
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 123218236) is 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is c1ccc2c(c1)oc1c2ccc2c1c1ccncc1n2-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is KBPKMMCDRAHQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-3-7-25-18(5-1)20-10-11-23-28(29(20)32-25)21-13-14-30-16-24(21)31(23)17-9-12-27-22(15-17)19-6-2-4-8-26(19)33-27/h1-16H.
What are the key properties of 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 440.53 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-20-oxa-6,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 123218236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).