11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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

C57H61BN2O — CID 167393930

About 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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

11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 167393930) has the molecular formula C57H61BN2O and a molecular weight of 800.94 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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: 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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: 167393930
• Molecular Formula: C57H61BN2O
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.49
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H61BN2O/c1-33-25-47-52-48(26-33)60(44-18-16-20-50-51(44)36-17-14-15-19-49(36)61-50)46-30-39-37(54(6,7)23-24-55(39,8)9)28-41(46)58(52)42-29-38-40(57(12,13)32-56(38,10)11)31-45(42)59(47)43-22-21-35(27-34(43)2)53(3,4)5/h14-22,25-31H,23-24,32H2,1-13H3
• InChIKey: DDBLXCMMKWZNAN-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	13.89
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 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 167393930) is 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 DDBLXCMMKWZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61BN2O/c1-33-25-47-52-48(26-33)60(44-18-16-20-50-51(44)36-17-14-15-19-49(36)61-50)46-30-39-37(54(6,7)23-24-55(39,8)9)28-41(46)58(52)42-29-38-40(57(12,13)32-56(38,10)11)31-45(42)59(47)43-22-21-35(27-34(43)2)53(3,4)5/h14-22,25-31H,23-24,32H2,1-13H3.

What are the key properties of 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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?

11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 800.94 g/mol, XLogP of 13.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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 167393930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).