20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene

C23H14N2S — CID 164815018

IUPAC20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene
SMILESc1ccc(-n2c3cccc4sc5ccccc5c5nccc2c5c43)cc1
InChIInChI=1S/C23H14N2S/c1-2-7-15(8-3-1)25-17-10-6-12-20-21(17)22-18(25)13-14-24-23(22)16-9-4-5-11-19(16)26-20/h1-14H
InChIKeyQMRZJRRJCBEASH-UHFFFAOYSA-N
MW350.45 g/mol
LogP6.55
Rot. Bonds1

About 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene

20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene (PubChem CID 164815018) has the molecular formula C23H14N2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene.

Molecular Properties

Compound Name20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene
PubChem CID164815018
Molecular FormulaC23H14N2S
Molecular Weight350.45 g/mol
Exact Mass350.09
IUPAC Name20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene
SMILESc1ccc(-n2c3cccc4sc5ccccc5c5nccc2c5c43)cc1
InChIInChI=1S/C23H14N2S/c1-2-7-15(8-3-1)25-17-10-6-12-20-21(17)22-18(25)13-14-24-23(22)16-9-4-5-11-19(16)26-20/h1-14H
InChIKeyQMRZJRRJCBEASH-UHFFFAOYSA-N
XLogP6.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene?
The IUPAC name of 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene (CID 164815018) is 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene.
What is the SMILES notation for 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene?
The canonical SMILES for 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene is c1ccc(-n2c3cccc4sc5ccccc5c5nccc2c5c43)cc1.
What is the InChIKey of 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene?
The InChIKey is QMRZJRRJCBEASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2S/c1-2-7-15(8-3-1)25-17-10-6-12-20-21(17)22-18(25)13-14-24-23(22)16-9-4-5-11-19(16)26-20/h1-14H.
What are the key properties of 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene?
20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene has a molecular weight of 350.45 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-phenyl-12-thia-4,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6,8,10,13,15,17-nonaene is sourced from PubChem (CID 164815018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).