18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene

C68H75BN2S — CID 171579451

About 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene

18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene (PubChem CID 171579451) has the molecular formula C68H75BN2S and a molecular weight of 963.24 g/mol. Its IUPAC name is 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene
• PubChem CID: 171579451
• Molecular Formula: C68H75BN2S
• Molecular Weight: 963.24 g/mol
• Exact Mass: 962.57
• IUPAC Name: 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(C4CCCCC4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C3CCCCC3)cc1N2c1ccc2c(c1)C1(CCCCC1)c1ccccc1-2
• InChI: InChI=1S/C68H75BN2S/c1-65(2,3)47-38-59-62-60(39-47)71(48-28-25-45(26-29-48)43-19-11-8-12-20-43)63-52-41-55-56(67(6,7)36-35-66(55,4)5)42-61(52)72-64(63)69(62)57-32-27-46(44-21-13-9-14-22-44)37-58(57)70(59)49-30-31-51-50-23-15-16-24-53(50)68(54(51)40-49)33-17-10-18-34-68/h15-16,23-32,37-44H,8-14,17-22,33-36H2,1-7H3
• InChIKey: QHCIQRYFLKCXBK-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.24
LogP ≤ 5	17.96
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-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene (CID 171579451) is 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(C4CCCCC4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C3CCCCC3)cc1N2c1ccc2c(c1)C1(CCCCC1)c1ccccc1-2.

What is the InChIKey of 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene?

The InChIKey is QHCIQRYFLKCXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75BN2S/c1-65(2,3)47-38-59-62-60(39-47)71(48-28-25-45(26-29-48)43-19-11-8-12-20-43)63-52-41-55-56(67(6,7)36-35-66(55,4)5)42-61(52)72-64(63)69(62)57-32-27-46(44-21-13-9-14-22-44)37-58(57)70(59)49-30-31-51-50-23-15-16-24-53(50)68(54(51)40-49)33-17-10-18-34-68/h15-16,23-32,37-44H,8-14,17-22,33-36H2,1-7H3.

What are the key properties of 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene?

18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene has a molecular weight of 963.24 g/mol, XLogP of 17.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-24-cyclohexyl-15-(4-cyclohexylphenyl)-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-2'-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(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 171579451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).