18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene

C59H65BN2O2 — CID 171049671

About 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene (PubChem CID 171049671) has the molecular formula C59H65BN2O2 and a molecular weight of 844.99 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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene.

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene
• PubChem CID: 171049671
• Molecular Formula: C59H65BN2O2
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.51
• 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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1OCCO4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H65BN2O2/c1-36-30-49-52-50(31-36)62(47-22-18-38(55(2,3)4)32-40(47)37-16-14-13-15-17-37)53-45(21-23-51-54(53)64-29-28-63-51)60(52)46-34-43-44(59(11,12)27-26-58(43,9)10)35-48(46)61(49)39-19-20-41-42(33-39)57(7,8)25-24-56(41,5)6/h13-23,30-35H,24-29H2,1-12H3
• InChIKey: ZTRVTZFROWWFJC-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene?

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene (CID 171049671) is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene.

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene?

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1OCCO4)B3c1cc3c(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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene?

The InChIKey is ZTRVTZFROWWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2O2/c1-36-30-49-52-50(31-36)62(47-22-18-38(55(2,3)4)32-40(47)37-16-14-13-15-17-37)53-45(21-23-51-54(53)64-29-28-63-51)60(52)46-34-43-44(59(11,12)27-26-58(43,9)10)35-48(46)61(49)39-19-20-41-42(33-39)57(7,8)25-24-56(41,5)6/h13-23,30-35H,24-29H2,1-12H3.

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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene?

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene has a molecular weight of 844.99 g/mol, XLogP of 13.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene is sourced from PubChem (CID 171049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).