2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene

C30H15N9 — CID 129087589

IUPAC2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene
SMILESc1cnc2cc3c(cc2c1)nc1n3c2nc3cc4cccnc4cc3n2c2nc3cc4cccnc4cc3n12
InChIInChI=1S/C30H15N9/c1-4-16-10-22-25(13-19(16)31-7-1)37-28(34-22)38-26-14-20-17(5-2-8-32-20)11-23(26)36-30(38)39-27-15-21-18(6-3-9-33-21)12-24(27)35-29(37)39/h1-15H
InChIKeyAEZWGQQSBMCVNF-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.73
Rot. Bonds

About 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene

2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene (PubChem CID 129087589) has the molecular formula C30H15N9 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene.

Molecular Properties

Compound Name2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene
PubChem CID129087589
Molecular FormulaC30H15N9
Molecular Weight501.51 g/mol
Exact Mass501.15
IUPAC Name2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene
SMILESc1cnc2cc3c(cc2c1)nc1n3c2nc3cc4cccnc4cc3n2c2nc3cc4cccnc4cc3n12
InChIInChI=1S/C30H15N9/c1-4-16-10-22-25(13-19(16)31-7-1)37-28(34-22)38-26-14-20-17(5-2-8-32-20)11-23(26)36-30(38)39-27-15-21-18(6-3-9-33-21)12-24(27)35-29(37)39/h1-15H
InChIKeyAEZWGQQSBMCVNF-UHFFFAOYSA-N
XLogP5.73
TPSA90.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene?
The IUPAC name of 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene (CID 129087589) is 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene.
What is the SMILES notation for 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene?
The canonical SMILES for 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene is c1cnc2cc3c(cc2c1)nc1n3c2nc3cc4cccnc4cc3n2c2nc3cc4cccnc4cc3n12.
What is the InChIKey of 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene?
The InChIKey is AEZWGQQSBMCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15N9/c1-4-16-10-22-25(13-19(16)31-7-1)37-28(34-22)38-26-14-20-17(5-2-8-32-20)11-23(26)36-30(38)39-27-15-21-18(6-3-9-33-21)12-24(27)35-29(37)39/h1-15H.
What are the key properties of 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene?
2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene has a molecular weight of 501.51 g/mol, XLogP of 5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene is sourced from PubChem (CID 129087589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).