22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene

C36H19N3S — CID 129092540

IUPAC22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene
SMILESc1ccc2cc(-c3ccc4c(c3)sc3ccc5c(c6cccc7c8nc9ccccc9nc8n5c76)c34)ccc2c1
InChIInChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-31(19-23)40-30-17-16-29-32(33(24)30)25-8-5-9-26-34-36(39(29)35(25)26)38-28-11-4-3-10-27(28)37-34/h1-19H
InChIKeyFOPHBERHZBERGY-UHFFFAOYSA-N
MW525.64 g/mol
LogP9.97
Rot. Bonds1

About 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene

22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene (PubChem CID 129092540) has the molecular formula C36H19N3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene.

Molecular Properties

Compound Name22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene
PubChem CID129092540
Molecular FormulaC36H19N3S
Molecular Weight525.64 g/mol
Exact Mass525.13
IUPAC Name22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene
SMILESc1ccc2cc(-c3ccc4c(c3)sc3ccc5c(c6cccc7c8nc9ccccc9nc8n5c76)c34)ccc2c1
InChIInChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-31(19-23)40-30-17-16-29-32(33(24)30)25-8-5-9-26-34-36(39(29)35(25)26)38-28-11-4-3-10-27(28)37-34/h1-19H
InChIKeyFOPHBERHZBERGY-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 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene?
The IUPAC name of 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene (CID 129092540) is 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene.
What is the SMILES notation for 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene?
The canonical SMILES for 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene is c1ccc2cc(-c3ccc4c(c3)sc3ccc5c(c6cccc7c8nc9ccccc9nc8n5c76)c34)ccc2c1.
What is the InChIKey of 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene?
The InChIKey is FOPHBERHZBERGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-31(19-23)40-30-17-16-29-32(33(24)30)25-8-5-9-26-34-36(39(29)35(25)26)38-28-11-4-3-10-27(28)37-34/h1-19H.
What are the key properties of 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene?
22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-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 22-naphthalen-2-yl-25-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19(24),20,22,27-tetradecaene is sourced from PubChem (CID 129092540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).