5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C52H37BN2 — CID 164715465

About 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 164715465) has the molecular formula C52H37BN2 and a molecular weight of 700.69 g/mol. Its IUPAC name is 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 164715465
• Molecular Formula: C52H37BN2
• Molecular Weight: 700.69 g/mol
• Exact Mass: 700.30
• IUPAC Name: 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cccc2c43)c1
• InChI: InChI=1S/C52H37BN2/c1-32-12-10-13-35(28-32)54-47-20-11-21-48-51(47)53(45-26-22-33(2)29-49(45)54)46-27-23-34(3)30-50(46)55(48)36-24-25-44-40(31-36)39-16-6-9-19-43(39)52(44)41-17-7-4-14-37(41)38-15-5-8-18-42(38)52/h4-31H,1-3H3
• InChIKey: AZFBHVADXKOOHZ-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.69
LogP ≤ 5	11.04
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 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 164715465) is 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cccc2c43)c1.

What is the InChIKey of 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is AZFBHVADXKOOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BN2/c1-32-12-10-13-35(28-32)54-47-20-11-21-48-51(47)53(45-26-22-33(2)29-49(45)54)46-27-23-34(3)30-50(46)55(48)36-24-25-44-40(31-36)39-16-6-9-19-43(39)52(44)41-17-7-4-14-37(41)38-15-5-8-18-42(38)52/h4-31H,1-3H3.

What are the key properties of 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 700.69 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 164715465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).