2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile

C44H26N2 — CID 146495047

About 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile

2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile (PubChem CID 146495047) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile
• PubChem CID: 146495047
• Molecular Formula: C44H26N2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile
• SMILES: N#Cc1ccccc1-c1cccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-n3c4ccccc4c4cccc2c43)c1
• InChI: InChI=1S/C44H26N2/c45-27-31-11-1-2-14-32(31)30-13-9-12-28(25-30)29-23-24-34-33-15-3-5-18-37(33)44(40(34)26-29)38-19-6-8-22-42(38)46-41-21-7-4-16-35(41)36-17-10-20-39(44)43(36)46/h1-26H
• InChIKey: HSVDLQGZUKCCTN-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile?

The IUPAC name of 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile (CID 146495047) is 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile.

What is the SMILES notation for 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile?

The canonical SMILES for 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile is N#Cc1ccccc1-c1cccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-n3c4ccccc4c4cccc2c43)c1.

What is the InChIKey of 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile?

The InChIKey is HSVDLQGZUKCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c45-27-31-11-1-2-14-32(31)30-13-9-12-28(25-30)29-23-24-34-33-15-3-5-18-37(33)44(40(34)26-29)38-19-6-8-22-42(38)46-41-21-7-4-16-35(41)36-17-10-20-39(44)43(36)46/h1-26H.

What are the key properties of 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile?

2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile has a molecular weight of 582.71 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile is sourced from PubChem (CID 146495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).