16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene

C38H22N2O — CID 134428728

About 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene

16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene (PubChem CID 134428728) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
• PubChem CID: 134428728
• Molecular Formula: C38H22N2O
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.17
• IUPAC Name: 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
• SMILES: c1ccc2c(c1)-c1ccccc1-c1cc3cccnc3nc1-c1ccc(-c3cccc4c3oc3ccccc34)cc1-2
• InChI: InChI=1S/C38H22N2O/c1-3-12-28-26(10-1)27-11-2-4-13-29(27)34-22-24-9-8-20-39-38(24)40-36(34)31-19-18-23(21-33(28)31)25-15-7-16-32-30-14-5-6-17-35(30)41-37(25)32/h1-22H/b27-26-,33-28-,34-29-,36-31+
• InChIKey: VQQNIEQRFOKNIH-XWIMRETPSA-N
• XLogP: 10.18
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene?

The IUPAC name of 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene (CID 134428728) is 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene.

What is the SMILES notation for 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene?

The canonical SMILES for 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene is c1ccc2c(c1)-c1ccccc1-c1cc3cccnc3nc1-c1ccc(-c3cccc4c3oc3ccccc34)cc1-2.

What is the InChIKey of 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene?

The InChIKey is VQQNIEQRFOKNIH-XWIMRETPSA-N. The full InChI is InChI=1S/C38H22N2O/c1-3-12-28-26(10-1)27-11-2-4-13-29(27)34-22-24-9-8-20-39-38(24)40-36(34)31-19-18-23(21-33(28)31)25-15-7-16-32-30-14-5-6-17-35(30)41-37(25)32/h1-22H/b27-26-,33-28-,34-29-,36-31+.

What are the key properties of 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene?

16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene has a molecular weight of 522.61 g/mol, XLogP of 10.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene is sourced from PubChem (CID 134428728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).