9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile

C45H25N7O — CID 122546258

About 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile

9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile (PubChem CID 122546258) has the molecular formula C45H25N7O and a molecular weight of 679.74 g/mol. Its IUPAC name is 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
• PubChem CID: 122546258
• Molecular Formula: C45H25N7O
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.21
• IUPAC Name: 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5nc6ccccc6n5c5ccccc5n5c6ccccc6nc45)cc3c2c1
• InChI: InChI=1S/C45H25N7O/c46-26-27-17-20-37-31(23-27)30-9-1-4-12-36(30)49(37)28-18-21-42-32(24-28)33-25-29(19-22-43(33)53-42)50-44-47-34-10-2-5-13-38(34)51(44)40-15-7-8-16-41(40)52-39-14-6-3-11-35(39)48-45(50)52/h1-25H
• InChIKey: JLVBKKPGVHMZMO-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 81.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile (CID 122546258) is 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5nc6ccccc6n5c5ccccc5n5c6ccccc6nc45)cc3c2c1.

What is the InChIKey of 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?

The InChIKey is JLVBKKPGVHMZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N7O/c46-26-27-17-20-37-31(23-27)30-9-1-4-12-36(30)49(37)28-18-21-42-32(24-28)33-25-29(19-22-43(33)53-42)50-44-47-34-10-2-5-13-38(34)51(44)40-15-7-8-16-41(40)52-39-14-6-3-11-35(39)48-45(50)52/h1-25H.

What are the key properties of 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?

9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile has a molecular weight of 679.74 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 122546258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).