14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C67H79BN2O — CID 167394556

About 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167394556) has the molecular formula C67H79BN2O and a molecular weight of 939.19 g/mol. Its IUPAC name is 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167394556
• Molecular Formula: C67H79BN2O
• Molecular Weight: 939.19 g/mol
• Exact Mass: 938.63
• IUPAC Name: 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C67H79BN2O/c1-60(2,3)39-31-54-58-55(32-39)70(51-26-25-43(61(4,5)6)57-41-21-19-20-22-56(41)71-59(51)57)53-37-48-46(66(15,16)38-67(48,17)18)35-50(53)68(58)49-34-45-47(65(13,14)30-29-64(45,11)12)36-52(49)69(54)40-23-24-42-44(33-40)63(9,10)28-27-62(42,7)8/h19-26,31-37H,27-30,38H2,1-18H3
• InChIKey: KQKOKPQCIANCHJ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.19
LogP ≤ 5	16.92
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-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167394556) is 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is KQKOKPQCIANCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BN2O/c1-60(2,3)39-31-54-58-55(32-39)70(51-26-25-43(61(4,5)6)57-41-21-19-20-22-56(41)71-59(51)57)53-37-48-46(66(15,16)38-67(48,17)18)35-50(53)68(58)49-34-45-47(65(13,14)30-29-64(45,11)12)36-52(49)69(54)40-23-24-42-44(33-40)63(9,10)28-27-62(42,7)8/h19-26,31-37H,27-30,38H2,1-18H3.

What are the key properties of 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 939.19 g/mol, XLogP of 16.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(1-tert-butyldibenzofuran-4-yl)-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167394556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).