9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C26H19N3 — CID 176883130

About 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 176883130) has the molecular formula C26H19N3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 176883130
• Molecular Formula: C26H19N3
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.16
• IUPAC Name: 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: Cn1c2ccccc2c2c3[nH]c4ccccc4c3c3c(c4ccccc4n3C)c21
• InChI: InChI=1S/C26H19N3/c1-28-19-13-7-4-10-16(19)22-24-21(15-9-3-6-12-18(15)27-24)25-23(26(22)28)17-11-5-8-14-20(17)29(25)2/h3-14,27H,1-2H3
• InChIKey: IWADWCBHCFXTPD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 25.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 176883130) is 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is Cn1c2ccccc2c2c3[nH]c4ccccc4c3c3c(c4ccccc4n3C)c21.

What is the InChIKey of 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is IWADWCBHCFXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3/c1-28-19-13-7-4-10-16(19)22-24-21(15-9-3-6-12-18(15)27-24)25-23(26(22)28)17-11-5-8-14-20(17)29(25)2/h3-14,27H,1-2H3.

What are the key properties of 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 373.46 g/mol, XLogP of 6.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 176883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).