1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene

C33H22N2 — CID 167622182

About 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene

1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 167622182) has the molecular formula C33H22N2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene
• PubChem CID: 167622182
• Molecular Formula: C33H22N2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)Cc1cccc3c1N2c1ncccc1C3
• InChI: InChI=1S/C33H22N2/c1-2-9-27-19(5-1)11-23-16-29-24(15-28(23)27)14-25-18-31-26(17-30(25)29)13-21-7-3-6-20-12-22-8-4-10-34-33(22)35(31)32(20)21/h1-10,15-18H,11-14H2
• InChIKey: GGBBBQCFVQBFBW-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The IUPAC name of 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene (CID 167622182) is 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene.

What is the SMILES notation for 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The canonical SMILES for 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)Cc1cccc3c1N2c1ncccc1C3.

What is the InChIKey of 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The InChIKey is GGBBBQCFVQBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2/c1-2-9-27-19(5-1)11-23-16-29-24(15-28(23)27)14-25-18-31-26(17-30(25)29)13-21-7-3-6-20-12-22-8-4-10-34-33(22)35(31)32(20)21/h1-10,15-18H,11-14H2.

What are the key properties of 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene?

1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 446.55 g/mol, XLogP of 7.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 167622182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).