18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene

C53H61BN2O2 — CID 171049603

About 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene

18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene (PubChem CID 171049603) has the molecular formula C53H61BN2O2 and a molecular weight of 768.89 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene
• PubChem CID: 171049603
• Molecular Formula: C53H61BN2O2
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.48
• IUPAC Name: 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCCO4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C53H61BN2O2/c1-32-27-43-46-44(28-32)56(34-15-13-33(14-16-34)49(2,3)4)47-40(19-20-45-48(47)58-26-25-57-45)54(46)41-30-38-39(53(11,12)24-23-52(38,9)10)31-42(41)55(43)35-17-18-36-37(29-35)51(7,8)22-21-50(36,5)6/h13-20,27-31H,21-26H2,1-12H3
• InChIKey: YILGCKRTTGRXPG-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	11.84
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-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene?

The IUPAC name of 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene (CID 171049603) is 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)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-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene?

The InChIKey is YILGCKRTTGRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61BN2O2/c1-32-27-43-46-44(28-32)56(34-15-13-33(14-16-34)49(2,3)4)47-40(19-20-45-48(47)58-26-25-57-45)54(46)41-30-38-39(53(11,12)24-23-52(38,9)10)31-42(41)55(43)35-17-18-36-37(29-35)51(7,8)22-21-50(36,5)6/h13-20,27-31H,21-26H2,1-12H3.

What are the key properties of 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene?

18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene has a molecular weight of 768.89 g/mol, XLogP of 11.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-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),10,13,15,17(29),19(28),20(25),26-nonaene is sourced from PubChem (CID 171049603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).