8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C48H37BN2 — CID 153317294

About 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 153317294) has the molecular formula C48H37BN2 and a molecular weight of 652.65 g/mol. Its IUPAC name is 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 153317294
• Molecular Formula: C48H37BN2
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.30
• IUPAC Name: 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc3c54)cc21
• InChI: InChI=1S/C48H37BN2/c1-47(2)36-16-7-5-14-32(36)34-26-24-30(28-38(34)47)50-42-20-11-9-18-40(42)49-41-19-10-12-21-43(41)51(45-23-13-22-44(50)46(45)49)31-25-27-35-33-15-6-8-17-37(33)48(3,4)39(35)29-31/h5-29H,1-4H3
• InChIKey: BTQGTGHEOZQYPA-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	10.38
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 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 153317294) is 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC1(C)c2ccccc2-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc3c54)cc21.

What is the InChIKey of 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is BTQGTGHEOZQYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BN2/c1-47(2)36-16-7-5-14-32(36)34-26-24-30(28-38(34)47)50-42-20-11-9-18-40(42)49-41-19-10-12-21-43(41)51(45-23-13-22-44(50)46(45)49)31-25-27-35-33-15-6-8-17-37(33)48(3,4)39(35)29-31/h5-29H,1-4H3.

What are the key properties of 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 652.65 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153317294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).