9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C39H22N2OS — CID 118502850

IUPAC9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c2c2ccccc2c2c1c1ccccc1n2-c1ccc(-c2ccc3c(c2)sc2ccccc23)cn1
InChIInChI=1S/C39H22N2OS/c1-2-11-28-27(10-1)36-30-13-4-7-15-32(30)42-39(36)37-29-12-3-6-14-31(29)41(38(28)37)35-20-18-24(22-40-35)23-17-19-26-25-9-5-8-16-33(25)43-34(26)21-23/h1-22H
InChIKeyXUPQVGYIGZOQOD-UHFFFAOYSA-N
MW566.69 g/mol
LogP11.27
Rot. Bonds2

About 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 118502850) has the molecular formula C39H22N2OS and a molecular weight of 566.69 g/mol. Its IUPAC name is 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
PubChem CID118502850
Molecular FormulaC39H22N2OS
Molecular Weight566.69 g/mol
Exact Mass566.15
IUPAC Name9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c2c2ccccc2c2c1c1ccccc1n2-c1ccc(-c2ccc3c(c2)sc2ccccc23)cn1
InChIInChI=1S/C39H22N2OS/c1-2-11-28-27(10-1)36-30-13-4-7-15-32(30)42-39(36)37-29-12-3-6-14-31(29)41(38(28)37)35-20-18-24(22-40-35)23-17-19-26-25-9-5-8-16-33(25)43-34(26)21-23/h1-22H
InChIKeyXUPQVGYIGZOQOD-UHFFFAOYSA-N
XLogP11.27
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 118502850) is 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is c1ccc2c(c1)oc1c2c2ccccc2c2c1c1ccccc1n2-c1ccc(-c2ccc3c(c2)sc2ccccc23)cn1.
What is the InChIKey of 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The InChIKey is XUPQVGYIGZOQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2OS/c1-2-11-28-27(10-1)36-30-13-4-7-15-32(30)42-39(36)37-29-12-3-6-14-31(29)41(38(28)37)35-20-18-24(22-40-35)23-17-19-26-25-9-5-8-16-33(25)43-34(26)21-23/h1-22H.
What are the key properties of 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 566.69 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-dibenzothiophen-3-yl-2-pyridinyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118502850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).