23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene

C32H17N3S — CID 118615758

IUPAC23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene
SMILESc1ccc(-c2cccc3c2sc2c3cc3c4nc5ccccc5nc4n4c5ccccc5c2c34)cc1
InChIInChI=1S/C32H17N3S/c1-2-9-18(10-3-1)19-12-8-13-20-22-17-23-28-32(34-25-15-6-5-14-24(25)33-28)35-26-16-7-4-11-21(26)27(29(23)35)31(22)36-30(19)20/h1-17H
InChIKeyQEMXTGXXJVBOLM-UHFFFAOYSA-N
MW475.58 g/mol
LogP8.81
Rot. Bonds1

About 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene

23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene (PubChem CID 118615758) has the molecular formula C32H17N3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene.

Molecular Properties

Compound Name23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene
PubChem CID118615758
Molecular FormulaC32H17N3S
Molecular Weight475.58 g/mol
Exact Mass475.11
IUPAC Name23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene
SMILESc1ccc(-c2cccc3c2sc2c3cc3c4nc5ccccc5nc4n4c5ccccc5c2c34)cc1
InChIInChI=1S/C32H17N3S/c1-2-9-18(10-3-1)19-12-8-13-20-22-17-23-28-32(34-25-15-6-5-14-24(25)33-28)35-26-16-7-4-11-21(26)27(29(23)35)31(22)36-30(19)20/h1-17H
InChIKeyQEMXTGXXJVBOLM-UHFFFAOYSA-N
XLogP8.81
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene?
The IUPAC name of 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene (CID 118615758) is 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene.
What is the SMILES notation for 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene?
The canonical SMILES for 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene is c1ccc(-c2cccc3c2sc2c3cc3c4nc5ccccc5nc4n4c5ccccc5c2c34)cc1.
What is the InChIKey of 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene?
The InChIKey is QEMXTGXXJVBOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S/c1-2-9-18(10-3-1)19-12-8-13-20-22-17-23-28-32(34-25-15-6-5-14-24(25)33-28)35-26-16-7-4-11-21(26)27(29(23)35)31(22)36-30(19)20/h1-17H.
What are the key properties of 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene?
23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene has a molecular weight of 475.58 g/mol, XLogP of 8.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-phenyl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22(27),23,25,28-tetradecaene is sourced from PubChem (CID 118615758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).