4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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

C68H65BN2 — CID 169073403

About 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 169073403) has the molecular formula C68H65BN2 and a molecular weight of 921.09 g/mol. Its IUPAC name is 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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: 169073403
• Molecular Formula: C68H65BN2
• Molecular Weight: 921.09 g/mol
• Exact Mass: 920.52
• IUPAC Name: 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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: CC(C)(C)c1ccc(C(C)(C)c2ccc3c(c2)B2c4cc(C(C)(C)c5ccc(C(C)(C)C)cc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cccc(c42)N3c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C68H65BN2/c1-65(2,3)50-28-32-52(33-29-50)67(7,8)54-36-42-60-58(44-54)69-59-45-55(68(9,10)53-34-30-51(31-35-53)66(4,5)6)37-43-61(59)71(57-40-26-49(27-41-57)47-20-15-12-16-21-47)63-23-17-22-62(64(63)69)70(60)56-38-24-48(25-39-56)46-18-13-11-14-19-46/h11-45H,1-10H3
• InChIKey: FAVOSBODDRCRGE-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.09
LogP ≤ 5	16.35
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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 169073403) is 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 CC(C)(C)c1ccc(C(C)(C)c2ccc3c(c2)B2c4cc(C(C)(C)c5ccc(C(C)(C)C)cc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cccc(c42)N3c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 FAVOSBODDRCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN2/c1-65(2,3)50-28-32-52(33-29-50)67(7,8)54-36-42-60-58(44-54)69-59-45-55(68(9,10)53-34-30-51(31-35-53)66(4,5)6)37-43-61(59)71(57-40-26-49(27-41-57)47-20-15-12-16-21-47)63-23-17-22-62(64(63)69)70(60)56-38-24-48(25-39-56)46-18-13-11-14-19-46/h11-45H,1-10H3.

What are the key properties of 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 921.09 g/mol, XLogP of 16.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 169073403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).