5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C47H27BO2 — CID 159949229

About 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 159949229) has the molecular formula C47H27BO2 and a molecular weight of 634.54 g/mol. Its IUPAC name is 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 159949229
• Molecular Formula: C47H27BO2
• Molecular Weight: 634.54 g/mol
• Exact Mass: 634.21
• IUPAC Name: 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccc5ccccc5c2-4)cc1O3
• InChI: InChI=1S/C47H27BO2/c1-2-11-31-28(10-1)21-24-37-45(31)34-23-20-29(26-38(34)47(37)35-14-5-3-12-32(35)33-13-4-6-15-36(33)47)30-22-25-40-44(27-30)50-43-19-9-18-42-46(43)48(40)39-16-7-8-17-41(39)49-42/h1-27H
• InChIKey: MFGVFNQPKPUOOE-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 159949229) is 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccc5ccccc5c2-4)cc1O3.

What is the InChIKey of 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is MFGVFNQPKPUOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27BO2/c1-2-11-31-28(10-1)21-24-37-45(31)34-23-20-29(26-38(34)47(37)35-14-5-3-12-32(35)33-13-4-6-15-36(33)47)30-22-25-40-44(27-30)50-43-19-9-18-42-46(43)48(40)39-16-7-8-17-41(39)49-42/h1-27H.

What are the key properties of 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 634.54 g/mol, XLogP of 9.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).