11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C84H65BN2 — CID 171445847

About 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171445847) has the molecular formula C84H65BN2 and a molecular weight of 1113.27 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171445847
• Molecular Formula: C84H65BN2
• Molecular Weight: 1113.27 g/mol
• Exact Mass: 1112.52
• IUPAC Name: 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)c(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5c(-c6ccccc6)cc(-c6ccc(C)cc6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C84H65BN2/c1-56-36-40-60(41-37-56)68-48-71(62-28-16-8-17-29-62)82(72(49-68)63-30-18-9-19-31-63)86-77-46-44-66(58-24-12-6-13-25-58)52-75(77)85-76-53-67(59-26-14-7-15-27-59)45-47-78(76)87(80-55-70(84(3,4)5)54-79(86)81(80)85)83-73(64-32-20-10-21-33-64)50-69(61-42-38-57(2)39-43-61)51-74(83)65-34-22-11-23-35-65/h6-55H,1-5H3
• InChIKey: OJWJHZZSLHDBCL-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.27
LogP ≤ 5	21.02
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 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171445847) is 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(-c2cc(-c3ccccc3)c(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5c(-c6ccccc6)cc(-c6ccc(C)cc6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OJWJHZZSLHDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H65BN2/c1-56-36-40-60(41-37-56)68-48-71(62-28-16-8-17-29-62)82(72(49-68)63-30-18-9-19-31-63)86-77-46-44-66(58-24-12-6-13-25-58)52-75(77)85-76-53-67(59-26-14-7-15-27-59)45-47-78(76)87(80-55-70(84(3,4)5)54-79(86)81(80)85)83-73(64-32-20-10-21-33-64)50-69(61-42-38-57(2)39-43-61)51-74(83)65-34-22-11-23-35-65/h6-55H,1-5H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1113.27 g/mol, XLogP of 21.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-(4-methylphenyl)-2,6-diphenylphenyl]-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).