17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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

C61H67BN2O — CID 167391338

About 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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

17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 167391338) has the molecular formula C61H67BN2O and a molecular weight of 855.03 g/mol. Its IUPAC name is 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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: 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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: 167391338
• Molecular Formula: C61H67BN2O
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.53
• IUPAC Name: 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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: Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C61H67BN2O/c1-35-26-50-55-51(27-35)64(47-31-41-38(28-36(47)2)56(3,4)22-24-58(41,7)8)49-33-43-40(60(11,12)34-61(43,13)14)30-45(49)62(55)44-29-39-42(59(9,10)25-23-57(39,5)6)32-48(44)63(50)46-19-17-21-53-54(46)37-18-15-16-20-52(37)65-53/h15-21,26-33H,22-25,34H2,1-14H3
• InChIKey: BAFOKLRZPVECOV-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	14.94
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 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 167391338) is 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 BAFOKLRZPVECOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67BN2O/c1-35-26-50-55-51(27-35)64(47-31-41-38(28-36(47)2)56(3,4)22-24-58(41,7)8)49-33-43-40(60(11,12)34-61(43,13)14)30-45(49)62(55)44-29-39-42(59(9,10)25-23-57(39,5)6)32-48(44)63(50)46-19-17-21-53-54(46)37-18-15-16-20-52(37)65-53/h15-21,26-33H,22-25,34H2,1-14H3.

What are the key properties of 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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?

17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 855.03 g/mol, XLogP of 14.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-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 167391338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).