14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene

C65H87BN2O — CID 167384895

About 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene

14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene (PubChem CID 167384895) has the molecular formula C65H87BN2O and a molecular weight of 923.24 g/mol. Its IUPAC name is 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene.

Molecular Properties

• Compound Name: 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene
• PubChem CID: 167384895
• Molecular Formula: C65H87BN2O
• Molecular Weight: 923.24 g/mol
• Exact Mass: 922.69
• IUPAC Name: 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene
• SMILES: Cc1cc2c(cc1N1c3oc4c(c3B3C5=C(C=C(C(C)(C)C)CC51)N(c1ccc5c(c1)C(C)(C)CCC5(C)C)c1cc5c(cc13)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H87BN2O/c1-38-31-42-45(62(13,14)27-25-59(42,7)8)36-48(38)68-51-33-39(57(2,3)4)32-50-53(51)66(54-52-55(69-56(54)68)65(19,20)30-29-64(52,17)18)47-35-44-46(63(15,16)28-26-61(44,11)12)37-49(47)67(50)40-21-22-41-43(34-40)60(9,10)24-23-58(41,5)6/h21-22,31-32,34-37,51H,23-30,33H2,1-20H3
• InChIKey: MSFLTWBMZRMRGR-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.24
LogP ≤ 5	16.43
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 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene?

The IUPAC name of 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene (CID 167384895) is 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene.

What is the SMILES notation for 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene?

The canonical SMILES for 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene is Cc1cc2c(cc1N1c3oc4c(c3B3C5=C(C=C(C(C)(C)C)CC51)N(c1ccc5c(c1)C(C)(C)CCC5(C)C)c1cc5c(cc13)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene?

The InChIKey is MSFLTWBMZRMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H87BN2O/c1-38-31-42-45(62(13,14)27-25-59(42,7)8)36-48(38)68-51-33-39(57(2,3)4)32-50-53(51)66(54-52-55(69-56(54)68)65(19,20)30-29-64(52,17)18)47-35-44-46(63(15,16)28-26-61(44,11)12)37-49(47)67(50)40-21-22-41-43(34-40)60(9,10)24-23-58(41,5)6/h21-22,31-32,34-37,51H,23-30,33H2,1-20H3.

What are the key properties of 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene?

14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene has a molecular weight of 923.24 g/mol, XLogP of 16.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-4,4,7,7,21,21,24,24-octamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),14,16(28),18,20(25),26-heptaene is sourced from PubChem (CID 167384895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).