12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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

C61H61BN2O — CID 163412056

About 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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

12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 163412056) has the molecular formula C61H61BN2O and a molecular weight of 848.98 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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: 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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: 163412056
• Molecular Formula: C61H61BN2O
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.49
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4ccc5oc6ccccc6c5c4N(c4ccccc4-c4ccccc4)c4cc(C5CCCCC5)cc1c42)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C61H61BN2O/c1-38-33-42(59(2,3)4)27-29-49(38)63-51-37-46-45(60(5,6)31-32-61(46,7)8)36-48(51)62-47-28-30-55-56(44-24-16-18-26-54(44)65-55)58(47)64(50-25-17-15-23-43(50)40-21-13-10-14-22-40)53-35-41(34-52(63)57(53)62)39-19-11-9-12-20-39/h10,13-18,21-30,33-37,39H,9,11-12,19-20,31-32H2,1-8H3
• InChIKey: ABIKWUHUAROBNK-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	15.34
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 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 163412056) is 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4ccc5oc6ccccc6c5c4N(c4ccccc4-c4ccccc4)c4cc(C5CCCCC5)cc1c42)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 ABIKWUHUAROBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2O/c1-38-33-42(59(2,3)4)27-29-49(38)63-51-37-46-45(60(5,6)31-32-61(46,7)8)36-48(51)62-47-28-30-55-56(44-24-16-18-26-54(44)65-55)58(47)64(50-25-17-15-23-43(50)40-21-13-10-14-22-40)53-35-41(34-52(63)57(53)62)39-19-11-9-12-20-39/h10,13-18,21-30,33-37,39H,9,11-12,19-20,31-32H2,1-8H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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?

12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 848.98 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-phenylphenyl)-27-oxa-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 163412056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).