16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene

C28H22N6 — CID 153295741

About 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene

16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene (PubChem CID 153295741) has the molecular formula C28H22N6 and a molecular weight of 442.53 g/mol. Its IUPAC name is 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene.

Molecular Properties

• Compound Name: 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
• PubChem CID: 153295741
• Molecular Formula: C28H22N6
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.19
• IUPAC Name: 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
• SMILES: CN1Cc2cncc(c2)-c2ccc3[nH]nc(c3c2)-c2nc3c(cccc3[nH]2)-c2cccc(c2)C1
• InChI: InChI=1S/C28H22N6/c1-34-15-17-4-2-5-20(10-17)22-6-3-7-25-26(22)31-28(30-25)27-23-12-19(8-9-24(23)32-33-27)21-11-18(16-34)13-29-14-21/h2-14H,15-16H2,1H3,(H,30,31)(H,32,33)
• InChIKey: NZEMGQWZIJRGOJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene?

The IUPAC name of 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene (CID 153295741) is 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene.

What is the SMILES notation for 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene?

The canonical SMILES for 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene is CN1Cc2cncc(c2)-c2ccc3[nH]nc(c3c2)-c2nc3c(cccc3[nH]2)-c2cccc(c2)C1.

What is the InChIKey of 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene?

The InChIKey is NZEMGQWZIJRGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6/c1-34-15-17-4-2-5-20(10-17)22-6-3-7-25-26(22)31-28(30-25)27-23-12-19(8-9-24(23)32-33-27)21-11-18(16-34)13-29-14-21/h2-14H,15-16H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene?

16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene has a molecular weight of 442.53 g/mol, XLogP of 5.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene is sourced from PubChem (CID 153295741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).