4,18-dimethyl-8,14-bis(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

C70H45BN2 — CID 164715359

About 4,18-dimethyl-8,14-bis(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

4,18-dimethyl-8,14-bis(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 164715359) has the molecular formula C70H45BN2 and a molecular weight of 924.96 g/mol. Its IUPAC name is 4,18-dimethyl-8,14-bis(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: 4,18-dimethyl-8,14-bis(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: 164715359
• Molecular Formula: C70H45BN2
• Molecular Weight: 924.96 g/mol
• Exact Mass: 924.37
• IUPAC Name: 4,18-dimethyl-8,14-bis(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: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc(c31)N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C70H45BN2/c1-42-30-36-64-62(38-42)71-63-39-43(2)31-37-65(63)73(45-33-35-61-53(41-45)51-21-8-14-27-59(51)70(61)56-24-11-5-18-48(56)49-19-6-12-25-57(49)70)67-29-15-28-66(68(67)71)72(64)44-32-34-60-52(40-44)50-20-7-13-26-58(50)69(60)54-22-9-3-16-46(54)47-17-4-10-23-55(47)69/h3-41H,1-2H3
• InChIKey: NADCXKXNNAOLED-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.96
LogP ≤ 5	15.07
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 4,18-dimethyl-8,14-bis(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 4,18-dimethyl-8,14-bis(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 164715359) is 4,18-dimethyl-8,14-bis(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 4,18-dimethyl-8,14-bis(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 4,18-dimethyl-8,14-bis(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 Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc(c31)N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 4,18-dimethyl-8,14-bis(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 NADCXKXNNAOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45BN2/c1-42-30-36-64-62(38-42)71-63-39-43(2)31-37-65(63)73(45-33-35-61-53(41-45)51-21-8-14-27-59(51)70(61)56-24-11-5-18-48(56)49-19-6-12-25-57(49)70)67-29-15-28-66(68(67)71)72(64)44-32-34-60-52(40-44)50-20-7-13-26-58(50)69(60)54-22-9-3-16-46(54)47-17-4-10-23-55(47)69/h3-41H,1-2H3.

What are the key properties of 4,18-dimethyl-8,14-bis(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?

4,18-dimethyl-8,14-bis(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 924.96 g/mol, XLogP of 15.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-8,14-bis(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 164715359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).