8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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

C74H69BN2 — CID 167399551

About 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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

8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 167399551) has the molecular formula C74H69BN2 and a molecular weight of 997.19 g/mol. Its IUPAC name is 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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: 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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: 167399551
• Molecular Formula: C74H69BN2
• Molecular Weight: 997.19 g/mol
• Exact Mass: 996.56
• IUPAC Name: 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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(c1ccccc1)c1ccc(N2c3cc(C(C)(C)c4ccccc4)ccc3B3c4ccc(C(C)(C)c5ccccc5)cc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C74H69BN2/c1-51(52-25-15-10-16-26-52)53-35-41-62(42-36-53)76-66-47-59(72(4,5)55-29-19-12-20-30-55)39-45-64(66)75-65-46-40-60(73(6,7)56-31-21-13-22-32-56)48-67(65)77(63-43-37-58(38-44-63)71(2,3)54-27-17-11-18-28-54)69-50-61(49-68(76)70(69)75)74(8,9)57-33-23-14-24-34-57/h10-51H,1-9H3
• InChIKey: QIXMABWWPNHLII-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.19
LogP ≤ 5	17.22
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 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 167399551) is 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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(c1ccccc1)c1ccc(N2c3cc(C(C)(C)c4ccccc4)ccc3B3c4ccc(C(C)(C)c5ccccc5)cc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 QIXMABWWPNHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H69BN2/c1-51(52-25-15-10-16-26-52)53-35-41-62(42-36-53)76-66-47-59(72(4,5)55-29-19-12-20-30-55)39-45-64(66)75-65-46-40-60(73(6,7)56-31-21-13-22-32-56)48-67(65)77(63-43-37-58(38-44-63)71(2,3)54-27-17-11-18-28-54)69-50-61(49-68(76)70(69)75)74(8,9)57-33-23-14-24-34-57/h10-51H,1-9H3.

What are the key properties of 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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?

8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 997.19 g/mol, XLogP of 17.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-phenylethyl)phenyl]-5,11,17-tris(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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 167399551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).