15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

C68H65BN2Si — CID 163815153

About 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 163815153) has the molecular formula C68H65BN2Si and a molecular weight of 949.18 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 163815153
• Molecular Formula: C68H65BN2Si
• Molecular Weight: 949.18 g/mol
• Exact Mass: 948.50
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: Cc1ccc2c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C)cc3c1B2c1cc2c(cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1[Si]2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C68H65BN2Si/c1-44-31-33-56-59(35-44)70(50-39-48(67(6,7)8)38-49(40-50)68(9,10)11)61-36-45(2)37-62-65(61)69(56)57-43-64-55(42-60(57)71(62)58-34-32-47(66(3,4)5)41-54(58)46-23-15-12-16-24-46)53-29-21-22-30-63(53)72(64,51-25-17-13-18-26-51)52-27-19-14-20-28-52/h12-43H,1-11H3
• InChIKey: YCXSQGRTRKYUFU-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.18
LogP ≤ 5	13.30
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 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (CID 163815153) is 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is Cc1ccc2c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C)cc3c1B2c1cc2c(cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1[Si]2(c1ccccc1)c1ccccc1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is YCXSQGRTRKYUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN2Si/c1-44-31-33-56-59(35-44)70(50-39-48(67(6,7)8)38-49(40-50)68(9,10)11)61-36-45(2)37-62-65(61)69(56)57-43-64-55(42-60(57)71(62)58-34-32-47(66(3,4)5)41-54(58)46-23-15-12-16-24-46)53-29-21-22-30-63(53)72(64,51-25-17-13-18-26-51)52-27-19-14-20-28-52/h12-43H,1-11H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 949.18 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 163815153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).