8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C49H37BN2 — CID 171720752

About 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171720752) has the molecular formula C49H37BN2 and a molecular weight of 664.66 g/mol. Its IUPAC name is 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171720752
• Molecular Formula: C49H37BN2
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.30
• IUPAC Name: 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54C5CCC4CC5)c4cccc2c43)cc1
• InChI: InChI=1S/C49H37BN2/c1-2-13-32(14-3-1)36-15-5-9-20-43(36)52-45-22-11-8-19-42(45)50-41-18-7-10-21-44(41)51(46-23-12-24-47(52)48(46)50)35-29-30-40-38(31-35)37-16-4-6-17-39(37)49(40)33-25-26-34(49)28-27-33/h1-24,29-31,33-34H,25-28H2
• InChIKey: JTJSTEMMEDZUTQ-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	10.52
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 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171720752) is 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54C5CCC4CC5)c4cccc2c43)cc1.

What is the InChIKey of 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is JTJSTEMMEDZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BN2/c1-2-13-32(14-3-1)36-15-5-9-20-43(36)52-45-22-11-8-19-42(45)50-41-18-7-10-21-44(41)51(46-23-12-24-47(52)48(46)50)35-29-30-40-38(31-35)37-16-4-6-17-39(37)49(40)33-25-26-34(49)28-27-33/h1-24,29-31,33-34H,25-28H2.

What are the key properties of 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 664.66 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-phenylphenyl)-14-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171720752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).