25-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 118615403

IUPAC25-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(-c2ccc3sc4c(cc5c6nc7ccccc7nc6n6c7ccccc7c4c56)c3c2)cc1
InChIInChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-15-27-21(16-19)22-17-23-29-32(34-25-12-6-5-11-24(25)33-29)35-26-13-7-4-10-20(26)28(30(23)35)31(22)36-27/h1-17H
InChIKeyDDRFCSNQRNBKDJ-UHFFFAOYSA-N
MW475.58 g/mol
LogP8.81
Rot. Bonds1

About 25-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

25-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 118615403) has the molecular formula C32H17N3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 25-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 Name25-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 CID118615403
Molecular FormulaC32H17N3S
Molecular Weight475.58 g/mol
Exact Mass475.11
IUPAC Name25-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(-c2ccc3sc4c(cc5c6nc7ccccc7nc6n6c7ccccc7c4c56)c3c2)cc1
InChIInChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-15-27-21(16-19)22-17-23-29-32(34-25-12-6-5-11-24(25)33-29)35-26-13-7-4-10-20(26)28(30(23)35)31(22)36-27/h1-17H
InChIKeyDDRFCSNQRNBKDJ-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 25-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 25-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 25-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 118615403) is 25-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 25-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 25-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(-c2ccc3sc4c(cc5c6nc7ccccc7nc6n6c7ccccc7c4c56)c3c2)cc1.
What is the InChIKey of 25-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 DDRFCSNQRNBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-15-27-21(16-19)22-17-23-29-32(34-25-12-6-5-11-24(25)33-29)35-26-13-7-4-10-20(26)28(30(23)35)31(22)36-27/h1-17H.
What are the key properties of 25-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?
25-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 25-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 118615403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).