10-ethyl-1,3,25-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),19,21,23,27-tetradecaene

C29H19N3 — CID 152897840

IUPAC10-ethyl-1,3,25-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),19,21,23,27-tetradecaene
SMILESCCc1c2ccccc2nc2c1c1cccc3c4c5c(ccc4n2c13)[nH]c1ccccc15
InChIInChI=1S/C29H19N3/c1-2-16-17-8-3-5-12-21(17)31-29-25(16)19-10-7-11-20-27-24(32(29)28(19)20)15-14-23-26(27)18-9-4-6-13-22(18)30-23/h3-15,30H,2H2,1H3
InChIKeyUESVGXLJPDBHQS-UHFFFAOYSA-N
MW409.49 g/mol
LogP7.58
Rot. Bonds1

About 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene

10-ethyl-1,3,25-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),19,21,23,27-tetradecaene (PubChem CID 152897840) has the molecular formula C29H19N3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene.

Molecular Properties

Compound Name10-ethyl-1,3,25-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),19,21,23,27-tetradecaene
PubChem CID152897840
Molecular FormulaC29H19N3
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name10-ethyl-1,3,25-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),19,21,23,27-tetradecaene
SMILESCCc1c2ccccc2nc2c1c1cccc3c4c5c(ccc4n2c13)[nH]c1ccccc15
InChIInChI=1S/C29H19N3/c1-2-16-17-8-3-5-12-21(17)31-29-25(16)19-10-7-11-20-27-24(32(29)28(19)20)15-14-23-26(27)18-9-4-6-13-22(18)30-23/h3-15,30H,2H2,1H3
InChIKeyUESVGXLJPDBHQS-UHFFFAOYSA-N
XLogP7.58
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene?
The IUPAC name of 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene (CID 152897840) is 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene.
What is the SMILES notation for 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene?
The canonical SMILES for 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene is CCc1c2ccccc2nc2c1c1cccc3c4c5c(ccc4n2c13)[nH]c1ccccc15.
What is the InChIKey of 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene?
The InChIKey is UESVGXLJPDBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3/c1-2-16-17-8-3-5-12-21(17)31-29-25(16)19-10-7-11-20-27-24(32(29)28(19)20)15-14-23-26(27)18-9-4-6-13-22(18)30-23/h3-15,30H,2H2,1H3.
What are the key properties of 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene?
10-ethyl-1,3,25-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),19,21,23,27-tetradecaene has a molecular weight of 409.49 g/mol, XLogP of 7.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1,3,25-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),19,21,23,27-tetradecaene is sourced from PubChem (CID 152897840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).