14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene

C32H17N3S — CID 118615397

IUPAC14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
SMILESc1ccc(-c2cc3c4cc5c(cc4n4c6nc7ccccc7nc6c(c2)c34)sc2ccccc25)cc1
InChIInChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-23-21-16-22-20-10-4-7-13-28(20)36-29(22)17-27(21)35-31(23)24(15-19)30-32(35)34-26-12-6-5-11-25(26)33-30/h1-17H
InChIKeyGHLKJJRHAHBGRF-UHFFFAOYSA-N
MW475.58 g/mol
LogP8.81
Rot. Bonds1

About 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene

14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene (PubChem CID 118615397) has the molecular formula C32H17N3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene.

Molecular Properties

Compound Name14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
PubChem CID118615397
Molecular FormulaC32H17N3S
Molecular Weight475.58 g/mol
Exact Mass475.11
IUPAC Name14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
SMILESc1ccc(-c2cc3c4cc5c(cc4n4c6nc7ccccc7nc6c(c2)c34)sc2ccccc25)cc1
InChIInChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-23-21-16-22-20-10-4-7-13-28(20)36-29(22)17-27(21)35-31(23)24(15-19)30-32(35)34-26-12-6-5-11-25(26)33-30/h1-17H
InChIKeyGHLKJJRHAHBGRF-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 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene?
The IUPAC name of 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene (CID 118615397) is 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene.
What is the SMILES notation for 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene?
The canonical SMILES for 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene is c1ccc(-c2cc3c4cc5c(cc4n4c6nc7ccccc7nc6c(c2)c34)sc2ccccc25)cc1.
What is the InChIKey of 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene?
The InChIKey is GHLKJJRHAHBGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-23-21-16-22-20-10-4-7-13-28(20)36-29(22)17-27(21)35-31(23)24(15-19)30-32(35)34-26-12-6-5-11-25(26)33-30/h1-17H.
What are the key properties of 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene?
14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-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 14-phenyl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene is sourced from PubChem (CID 118615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).