7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene

C71H75BN2S — CID 171579491

About 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene

7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene (PubChem CID 171579491) has the molecular formula C71H75BN2S and a molecular weight of 999.27 g/mol. Its IUPAC name is 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene
• PubChem CID: 171579491
• Molecular Formula: C71H75BN2S
• Molecular Weight: 999.27 g/mol
• Exact Mass: 998.57
• IUPAC Name: 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3ccc5cc(C(C)(C)C)ccc5c3N4c3cccc4c3-c3ccccc3C43C4CCC3CC4)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C71H75BN2S/c1-67(2,3)45-28-31-49(32-29-45)73-59-38-44(42-17-12-11-13-18-42)39-60-63(59)72(66-65(73)52-40-55-56(41-61(52)75-66)70(9,10)36-35-69(55,7)8)57-34-23-43-37-48(68(4,5)6)30-33-50(43)64(57)74(60)58-22-16-21-54-62(58)51-19-14-15-20-53(51)71(54)46-24-25-47(71)27-26-46/h14-16,19-23,28-34,37-42,46-47H,11-13,17-18,24-27,35-36H2,1-10H3
• InChIKey: QRMKAGBSADGCBY-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.27
LogP ≤ 5	18.22
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 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene?

The IUPAC name of 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene (CID 171579491) is 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene.

What is the SMILES notation for 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene?

The canonical SMILES for 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene is CC(C)(C)c1ccc(N2c3cc(C4CCCCC4)cc4c3B(c3ccc5cc(C(C)(C)C)ccc5c3N4c3cccc4c3-c3ccccc3C43C4CCC3CC4)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene?

The InChIKey is QRMKAGBSADGCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H75BN2S/c1-67(2,3)45-28-31-49(32-29-45)73-59-38-44(42-17-12-11-13-18-42)39-60-63(59)72(66-65(73)52-40-55-56(41-61(52)75-66)70(9,10)36-35-69(55,7)8)57-34-23-43-37-48(68(4,5)6)30-33-50(43)64(57)74(60)58-22-16-21-54-62(58)51-19-14-15-20-53(51)71(54)46-24-25-47(71)27-26-46/h14-16,19-23,28-34,37-42,46-47H,11-13,17-18,24-27,35-36H2,1-10H3.

What are the key properties of 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene?

7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene has a molecular weight of 999.27 g/mol, XLogP of 18.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-18-(4-tert-butylphenyl)-15-cyclohexyl-23,23,26,26-tetramethyl-12-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),6,8,13,15,17(32),19(31),20,22(27),28-dodecaene is sourced from PubChem (CID 171579491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).