2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

C31H19N9 — CID 173482623

About 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene (PubChem CID 173482623) has the molecular formula C31H19N9 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene.

Molecular Properties

• Compound Name: 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
• PubChem CID: 173482623
• Molecular Formula: C31H19N9
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
• SMILES: c1ccc2c3[nH]c(c2c1)N=c1[nH]c(c2ccccc12)=Nc1nc(c2c[nH]ccc1-2)/N=c1\[nH]c(c2ccccc12)=N3
• InChI: InChI=1S/C31H19N9/c1-2-8-17-16(7-1)24-33-25(17)35-27-20-11-5-6-12-21(20)29(37-27)39-31-23-15-32-14-13-22(23)30(40-31)38-28-19-10-4-3-9-18(19)26(34-24)36-28/h1-15,32-33H,(H,34,36,38)(H,35,37,39,40)
• InChIKey: IPEQSHRKWKJYKH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 125.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?

The IUPAC name of 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene (CID 173482623) is 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene.

What is the SMILES notation for 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?

The canonical SMILES for 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene is c1ccc2c3[nH]c(c2c1)N=c1[nH]c(c2ccccc12)=Nc1nc(c2c[nH]ccc1-2)/N=c1\[nH]c(c2ccccc12)=N3.

What is the InChIKey of 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?

The InChIKey is IPEQSHRKWKJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N9/c1-2-8-17-16(7-1)24-33-25(17)35-27-20-11-5-6-12-21(20)29(37-27)39-31-23-15-32-14-13-22(23)30(40-31)38-28-19-10-4-3-9-18(19)26(34-24)36-28/h1-15,32-33H,(H,34,36,38)(H,35,37,39,40).

What are the key properties of 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?

2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene has a molecular weight of 517.56 g/mol, XLogP of 5.08, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene is sourced from PubChem (CID 173482623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).