15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene

C36H19N3S — CID 129092654

IUPAC15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2c(-c3ccc4c(c3)c3cc5sc6ccccc6c5c5c6nc7ccccc7nc6n4c35)cccc2c1
InChIInChI=1S/C36H19N3S/c1-2-10-22-20(8-1)9-7-12-23(22)21-16-17-29-25(18-21)26-19-31-32(24-11-3-6-15-30(24)40-31)33-34-36(39(29)35(26)33)38-28-14-5-4-13-27(28)37-34/h1-19H
InChIKeyIEKCXEWANFKFKC-UHFFFAOYSA-N
MW525.64 g/mol
LogP9.97
Rot. Bonds1

About 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene

15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene (PubChem CID 129092654) has the molecular formula C36H19N3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
PubChem CID129092654
Molecular FormulaC36H19N3S
Molecular Weight525.64 g/mol
Exact Mass525.13
IUPAC Name15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2c(-c3ccc4c(c3)c3cc5sc6ccccc6c5c5c6nc7ccccc7nc6n4c35)cccc2c1
InChIInChI=1S/C36H19N3S/c1-2-10-22-20(8-1)9-7-12-23(22)21-16-17-29-25(18-21)26-19-31-32(24-11-3-6-15-30(24)40-31)33-34-36(39(29)35(26)33)38-28-14-5-4-13-27(28)37-34/h1-19H
InChIKeyIEKCXEWANFKFKC-UHFFFAOYSA-N
XLogP9.97
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The IUPAC name of 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene (CID 129092654) is 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The canonical SMILES for 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene is c1ccc2c(-c3ccc4c(c3)c3cc5sc6ccccc6c5c5c6nc7ccccc7nc6n4c35)cccc2c1.
What is the InChIKey of 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The InChIKey is IEKCXEWANFKFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3S/c1-2-10-22-20(8-1)9-7-12-23(22)21-16-17-29-25(18-21)26-19-31-32(24-11-3-6-15-30(24)40-31)33-34-36(39(29)35(26)33)38-28-14-5-4-13-27(28)37-34/h1-19H.
What are the key properties of 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene has a molecular weight of 525.64 g/mol, XLogP of 9.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-naphthalen-1-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129092654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).