15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene

C59H63BN2S — CID 162209450

About 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene

15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene (PubChem CID 162209450) has the molecular formula C59H63BN2S and a molecular weight of 843.05 g/mol. Its IUPAC name is 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene.

Molecular Properties

• Compound Name: 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene
• PubChem CID: 162209450
• Molecular Formula: C59H63BN2S
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.48
• IUPAC Name: 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene
• SMILES: Cc1ccccc1N1c2cc(C3CCCCC3)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccc3sc4ccccc4c3c21
• InChI: InChI=1S/C59H63BN2S/c1-36-17-13-15-21-47(36)62-50-32-38(37-18-11-10-12-19-37)31-49-54(50)60(45-25-26-52-53(55(45)62)40-20-14-16-22-51(40)63-52)46-34-43-44(59(8,9)30-29-58(43,6)7)35-48(46)61(49)39-23-24-41-42(33-39)57(4,5)28-27-56(41,2)3/h13-17,20-26,31-35,37H,10-12,18-19,27-30H2,1-9H3
• InChIKey: ZSQLKUKYVBKUCZ-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	15.19
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 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene?

The IUPAC name of 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene (CID 162209450) is 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene.

What is the SMILES notation for 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene?

The canonical SMILES for 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene is Cc1ccccc1N1c2cc(C3CCCCC3)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccc3sc4ccccc4c3c21.

What is the InChIKey of 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene?

The InChIKey is ZSQLKUKYVBKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN2S/c1-36-17-13-15-21-47(36)62-50-32-38(37-18-11-10-12-19-37)31-49-54(50)60(45-25-26-52-53(55(45)62)40-20-14-16-22-51(40)63-52)46-34-43-44(59(8,9)30-29-58(43,6)7)35-48(46)61(49)39-23-24-41-42(33-39)57(4,5)28-27-56(41,2)3/h13-17,20-26,31-35,37H,10-12,18-19,27-30H2,1-9H3.

What are the key properties of 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene?

15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene has a molecular weight of 843.05 g/mol, XLogP of 15.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13(32),14,16,19(31),20(28),21,23,25,29-dodecaene is sourced from PubChem (CID 162209450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).