12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C75H77BN2 — CID 167393821

About 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167393821) has the molecular formula C75H77BN2 and a molecular weight of 1017.27 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 167393821
• Molecular Formula: C75H77BN2
• Molecular Weight: 1017.27 g/mol
• Exact Mass: 1016.62
• IUPAC Name: 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(-c4ccccc4)c1)c1cc4c(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)c2ccccc2)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C75H77BN2/c1-49(2)53-43-68-70-69(44-53)78(65-38-34-57(71(3,4)5)45-60(65)52-27-23-26-51(42-52)50-24-17-14-18-25-50)67-48-62-61(72(6,7)40-41-73(62,8)9)47-64(67)76(70)63-46-58(75(12,13)55-30-21-16-22-31-55)35-39-66(63)77(68)59-36-32-56(33-37-59)74(10,11)54-28-19-15-20-29-54/h14-39,42-49H,40-41H2,1-13H3
• InChIKey: IWXUBLUBCLLPNV-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.27
LogP ≤ 5	18.52
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 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167393821) is 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(-c4ccccc4)c1)c1cc4c(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)c2ccccc2)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is IWXUBLUBCLLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H77BN2/c1-49(2)53-43-68-70-69(44-53)78(65-38-34-57(71(3,4)5)45-60(65)52-27-23-26-51(42-52)50-24-17-14-18-25-50)67-48-62-61(72(6,7)40-41-73(62,8)9)47-64(67)76(70)63-46-58(75(12,13)55-30-21-16-22-31-55)35-39-66(63)77(68)59-36-32-56(33-37-59)74(10,11)54-28-19-15-20-29-54/h14-39,42-49H,40-41H2,1-13H3.

What are the key properties of 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 1017.27 g/mol, XLogP of 18.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-18-[4-(2-phenylpropan-2-yl)phenyl]-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167393821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).