3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine

C56H33BN2 — CID 155767100

About 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine

3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine (PubChem CID 155767100) has the molecular formula C56H33BN2 and a molecular weight of 744.71 g/mol. Its IUPAC name is 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine.

Molecular Properties

• Compound Name: 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine
• PubChem CID: 155767100
• Molecular Formula: C56H33BN2
• Molecular Weight: 744.71 g/mol
• Exact Mass: 744.27
• IUPAC Name: 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine
• SMILES: c1ccc2c(c1)B1c3cccc(-n4c5ccccc5c5ccccc54)c3-c3cccc(c31)C21c2ccccc2-c2cc(-c3ccc4cc5ccccc5nc4c3)ccc21
• InChI: InChI=1S/C56H33BN2/c1-8-23-49-36(13-1)31-37-28-27-35(33-50(37)58-49)34-29-30-44-42(32-34)38-14-2-5-18-43(38)56(44)45-19-6-7-21-47(45)57-48-22-12-26-53(54(48)41-17-11-20-46(56)55(41)57)59-51-24-9-3-15-39(51)40-16-4-10-25-52(40)59/h1-33H
• InChIKey: VOPZDUAWTSMTGQ-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.71
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine?

The IUPAC name of 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine (CID 155767100) is 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine.

What is the SMILES notation for 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine?

The canonical SMILES for 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine is c1ccc2c(c1)B1c3cccc(-n4c5ccccc5c5ccccc54)c3-c3cccc(c31)C21c2ccccc2-c2cc(-c3ccc4cc5ccccc5nc4c3)ccc21.

What is the InChIKey of 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine?

The InChIKey is VOPZDUAWTSMTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33BN2/c1-8-23-49-36(13-1)31-37-28-27-35(33-50(37)58-49)34-29-30-44-42(32-34)38-14-2-5-18-43(38)56(44)45-19-6-7-21-47(45)57-48-22-12-26-53(54(48)41-17-11-20-46(56)55(41)57)59-51-24-9-3-15-39(51)40-16-4-10-25-52(40)59/h1-33H.

What are the key properties of 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine?

3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine has a molecular weight of 744.71 g/mol, XLogP of 11.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-carbazol-9-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl)acridine is sourced from PubChem (CID 155767100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).