18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene

C68H77BN2S — CID 171579279

About 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene

18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene (PubChem CID 171579279) has the molecular formula C68H77BN2S and a molecular weight of 965.26 g/mol. Its IUPAC name is 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene
• PubChem CID: 171579279
• Molecular Formula: C68H77BN2S
• Molecular Weight: 965.26 g/mol
• Exact Mass: 964.59
• IUPAC Name: 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4cccc5c4-c4ccccc4C54CC5CCC4(C)C5(C)C)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C68H77BN2S/c1-61(2,3)40-24-27-44(28-25-40)70-53-34-41(62(4,5)6)26-29-51(53)69-58-54(70)35-43(63(7,8)9)36-55(58)71(59-46-37-49-50(38-56(46)72-60(59)69)65(12,13)33-32-64(49,10)11)52-23-19-22-48-57(52)45-20-17-18-21-47(45)68(48)39-42-30-31-67(68,16)66(42,14)15/h17-29,34-38,42H,30-33,39H2,1-16H3
• InChIKey: NEIMICPYUJAMAD-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.26
LogP ≤ 5	17.34
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 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene?

The IUPAC name of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene (CID 171579279) is 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene.

What is the SMILES notation for 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene?

The canonical SMILES for 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4cccc5c4-c4ccccc4C54CC5CCC4(C)C5(C)C)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene?

The InChIKey is NEIMICPYUJAMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H77BN2S/c1-61(2,3)40-24-27-44(28-25-40)70-53-34-41(62(4,5)6)26-29-51(53)69-58-54(70)35-43(63(7,8)9)36-55(58)71(59-46-37-49-50(38-56(46)72-60(59)69)65(12,13)33-32-64(49,10)11)52-23-19-22-48-57(52)45-20-17-18-21-47(45)68(48)39-42-30-31-67(68,16)66(42,14)15/h17-29,34-38,42H,30-33,39H2,1-16H3.

What are the key properties of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene?

18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene has a molecular weight of 965.26 g/mol, XLogP of 17.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl)-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-decaene is sourced from PubChem (CID 171579279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).