[25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane

C61H71BN2SSi — CID 167384661

About [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane

[25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane (PubChem CID 167384661) has the molecular formula C61H71BN2SSi and a molecular weight of 903.22 g/mol. Its IUPAC name is [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane
• PubChem CID: 167384661
• Molecular Formula: C61H71BN2SSi
• Molecular Weight: 903.22 g/mol
• Exact Mass: 902.52
• IUPAC Name: [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc([Si](C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C61H71BN2SSi/c1-57(2,3)39-22-26-42(27-23-39)63-50-29-25-41(59(7,8)9)33-48(50)62-54-51(63)34-43(66(14,15)16)35-52(54)64(49-28-24-40(58(4,5)6)32-44(49)38-20-18-17-19-21-38)55-45-36-46-47(37-53(45)65-56(55)62)61(12,13)31-30-60(46,10)11/h17-29,32-37H,30-31H2,1-16H3
• InChIKey: GAFODDYJECCWRD-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.22
LogP ≤ 5	15.44
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 [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane?

The IUPAC name of [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane (CID 167384661) is [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane.

What is the SMILES notation for [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane?

The canonical SMILES for [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc([Si](C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane?

The InChIKey is GAFODDYJECCWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71BN2SSi/c1-57(2,3)39-22-26-42(27-23-39)63-50-29-25-41(59(7,8)9)33-48(50)62-54-51(63)34-43(66(14,15)16)35-52(54)64(49-28-24-40(58(4,5)6)32-44(49)38-20-18-17-19-21-38)55-45-36-46-47(37-53(45)65-56(55)62)61(12,13)31-30-60(46,10)11/h17-29,32-37H,30-31H2,1-16H3.

What are the key properties of [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane?

[25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane has a molecular weight of 903.22 g/mol, XLogP of 15.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane is sourced from PubChem (CID 167384661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).