18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

C63H65BN2O — CID 163689368

About 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (PubChem CID 163689368) has the molecular formula C63H65BN2O and a molecular weight of 877.04 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• PubChem CID: 163689368
• Molecular Formula: C63H65BN2O
• Molecular Weight: 877.04 g/mol
• Exact Mass: 876.52
• IUPAC Name: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5ccccc54)c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H65BN2O/c1-38-32-53-56-54(33-38)66(50-26-22-40(59(2,3)4)34-44(50)39-18-14-13-15-19-39)51-27-24-43-42-20-16-17-21-55(42)67-58(43)57(51)64(56)49-36-47-48(63(11,12)31-30-62(47,9)10)37-52(49)65(53)41-23-25-45-46(35-41)61(7,8)29-28-60(45,5)6/h13-27,32-37H,28-31H2,1-12H3
• InChIKey: JRPWSALSESWVNN-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.04
LogP ≤ 5	15.64
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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The IUPAC name of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (CID 163689368) is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

What is the SMILES notation for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The canonical SMILES for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5ccccc54)c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The InChIKey is JRPWSALSESWVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2O/c1-38-32-53-56-54(33-38)66(50-26-22-40(59(2,3)4)34-44(50)39-18-14-13-15-19-39)51-27-24-43-42-20-16-17-21-55(42)67-58(43)57(51)64(56)49-36-47-48(63(11,12)31-30-62(47,9)10)37-52(49)65(53)41-23-25-45-46(35-41)61(7,8)29-28-60(45,5)6/h13-27,32-37H,28-31H2,1-12H3.

What are the key properties of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene has a molecular weight of 877.04 g/mol, XLogP of 15.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is sourced from PubChem (CID 163689368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).