[4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane

C69H85BN2OSi — CID 167371823

About [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane

[4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane (PubChem CID 167371823) has the molecular formula C69H85BN2OSi and a molecular weight of 997.35 g/mol. Its IUPAC name is [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane
• PubChem CID: 167371823
• Molecular Formula: C69H85BN2OSi
• Molecular Weight: 997.35 g/mol
• Exact Mass: 996.65
• IUPAC Name: [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccc([Si](C)(C)C)cc1
• InChI: InChI=1S/C69H85BN2OSi/c1-63(2,3)43-23-29-55(48(35-43)42-21-26-47(27-22-42)74(18,19)20)72-56-30-24-44(64(4,5)6)36-54(56)70-60-49-40-52-53(69(16,17)34-33-68(52,14)15)41-59(49)73-62(60)71(57-37-45(65(7,8)9)38-58(72)61(57)70)46-25-28-50-51(39-46)67(12,13)32-31-66(50,10)11/h21-30,35-41H,31-34H2,1-20H3
• InChIKey: IHIWFBHKBFSOPT-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.35
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The IUPAC name of [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane (CID 167371823) is [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane is CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccc([Si](C)(C)C)cc1.

What is the InChIKey of [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The InChIKey is IHIWFBHKBFSOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H85BN2OSi/c1-63(2,3)43-23-29-55(48(35-43)42-21-26-47(27-22-42)74(18,19)20)72-56-30-24-44(64(4,5)6)36-54(56)70-60-49-40-52-53(69(16,17)34-33-68(52,14)15)41-59(49)73-62(60)71(57-37-45(65(7,8)9)38-58(72)61(57)70)46-25-28-50-51(39-46)67(12,13)32-31-66(50,10)11/h21-30,35-41H,31-34H2,1-20H3.

What are the key properties of [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

[4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane has a molecular weight of 997.35 g/mol, XLogP of 17.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-tert-butyl-2-[18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 167371823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).