17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

C33H18N6O — CID 122546212

About 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (PubChem CID 122546212) has the molecular formula C33H18N6O and a molecular weight of 514.55 g/mol. Its IUPAC name is 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• PubChem CID: 122546212
• Molecular Formula: C33H18N6O
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.15
• IUPAC Name: 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• SMILES: N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc3oc4ccccc4c3c1)c1nc3ccccc3n21
• InChI: InChI=1S/C33H18N6O/c34-19-20-13-15-28-29(17-20)39-27-11-5-3-9-25(27)36-33(39)37(32-35-24-8-2-4-10-26(24)38(28)32)21-14-16-31-23(18-21)22-7-1-6-12-30(22)40-31/h1-18H
• InChIKey: QZTJBLQEJQEAJC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 76.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The IUPAC name of 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (CID 122546212) is 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

What is the SMILES notation for 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The canonical SMILES for 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc3oc4ccccc4c3c1)c1nc3ccccc3n21.

What is the InChIKey of 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The InChIKey is QZTJBLQEJQEAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N6O/c34-19-20-13-15-28-29(17-20)39-27-11-5-3-9-25(27)36-33(39)37(32-35-24-8-2-4-10-26(24)38(28)32)21-14-16-31-23(18-21)22-7-1-6-12-30(22)40-31/h1-18H.

What are the key properties of 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile has a molecular weight of 514.55 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is sourced from PubChem (CID 122546212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).