6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 160639398

About 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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

6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 160639398) has the molecular formula C47H27BO2 and a molecular weight of 634.54 g/mol. Its IUPAC name is 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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: 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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: 160639398
• Molecular Formula: C47H27BO2
• Molecular Weight: 634.54 g/mol
• Exact Mass: 634.21
• IUPAC Name: 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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)Oc1cccc3c1B2c1cccc(-c2ccc4cc5c(cc4c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)c1O3
• InChI: InChI=1S/C47H27BO2/c1-4-15-36-32(11-1)33-12-2-5-16-37(33)47(36)38-17-6-3-13-34(38)35-26-28-23-24-29(25-30(28)27-39(35)47)31-14-9-19-41-46(31)50-44-22-10-21-43-45(44)48(41)40-18-7-8-20-42(40)49-43/h1-27H
• InChIKey: CBMQMXANGJYOLO-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 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 160639398) is 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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)Oc1cccc3c1B2c1cccc(-c2ccc4cc5c(cc4c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)c1O3.

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

What are the key properties of 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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?

6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-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 160639398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).