18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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

C48H55BN2 — CID 174046247

About 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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

18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 174046247) has the molecular formula C48H55BN2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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: 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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: 174046247
• Molecular Formula: C48H55BN2
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.45
• IUPAC Name: 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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(C)(C)C)ccc3C(C)(C)c3cc(-c4cccc5c4C(C)(C)CC5(C)C)nc(c31)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C48H55BN2/c1-29-17-24-40-38(25-29)49-37-26-31(45(5,6)7)20-23-34(37)48(12,13)36-27-39(33-15-14-16-35-41(33)47(10,11)28-46(35,8)9)50-43(42(36)49)51(40)32-21-18-30(19-22-32)44(2,3)4/h14-27H,28H2,1-13H3
• InChIKey: CGVCFCYCERSFJK-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	10.55
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 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 174046247) is 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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(C)(C)C)ccc3C(C)(C)c3cc(-c4cccc5c4C(C)(C)CC5(C)C)nc(c31)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 CGVCFCYCERSFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55BN2/c1-29-17-24-40-38(25-29)49-37-26-31(45(5,6)7)20-23-34(37)48(12,13)36-27-39(33-15-14-16-35-41(33)47(10,11)28-46(35,8)9)50-43(42(36)49)51(40)32-21-18-30(19-22-32)44(2,3)4/h14-27H,28H2,1-13H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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?

18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 670.79 g/mol, XLogP of 10.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 174046247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).