4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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

C70H69BN2 — CID 167381263

About 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263) has the molecular formula C70H69BN2 and a molecular weight of 949.15 g/mol. Its IUPAC name is 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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: 167381263
• Molecular Formula: C70H69BN2
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.56
• IUPAC Name: 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4B4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C70H69BN2/c1-67(2,3)54-30-16-46(17-31-54)48-24-38-58(39-25-48)72-62-42-28-52(50-20-34-56(35-21-50)69(7,8)9)44-60(62)71-61-45-53(51-22-36-57(37-23-51)70(10,11)12)29-43-63(61)73(65-15-13-14-64(72)66(65)71)59-40-26-49(27-41-59)47-18-32-55(33-19-47)68(4,5)6/h13-45H,1-12H3
• InChIKey: SDNZDEMDNSZERY-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	17.63
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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263) is 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4B4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc3c54)cc2)cc1.

What is the InChIKey of 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 SDNZDEMDNSZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H69BN2/c1-67(2,3)54-30-16-46(17-31-54)48-24-38-58(39-25-48)72-62-42-28-52(50-20-34-56(35-21-50)69(7,8)9)44-60(62)71-61-45-53(51-22-36-57(37-23-51)70(10,11)12)29-43-63(61)73(65-15-13-14-64(72)66(65)71)59-40-26-49(27-41-59)47-18-32-55(33-19-47)68(4,5)6/h13-45H,1-12H3.

What are the key properties of 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 949.15 g/mol, XLogP of 17.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).