8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

C64H60BN3O — CID 167395127

About 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167395127) has the molecular formula C64H60BN3O and a molecular weight of 898.02 g/mol. Its IUPAC name is 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167395127
• Molecular Formula: C64H60BN3O
• Molecular Weight: 898.02 g/mol
• Exact Mass: 897.48
• IUPAC Name: 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C64H60BN3O/c1-39-30-55-60-56(31-39)68(52-35-47-45(32-40(52)2)61(3,4)37-63(47,7)8)54-36-48-46(62(5,6)38-64(48,9)10)34-50(54)65(60)49-29-28-43(66(41-20-13-11-14-21-41)42-22-15-12-16-23-42)33-53(49)67(55)51-25-19-27-58-59(51)44-24-17-18-26-57(44)69-58/h11-36H,37-38H2,1-10H3
• InChIKey: OTOMBPRPHUGTMH-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.02
LogP ≤ 5	15.67
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 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (CID 167395127) is 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The InChIKey is OTOMBPRPHUGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60BN3O/c1-39-30-55-60-56(31-39)68(52-35-47-45(32-40(52)2)61(3,4)37-63(47,7)8)54-36-48-46(62(5,6)38-64(48,9)10)34-50(54)65(60)49-29-28-43(66(41-20-13-11-14-21-41)42-22-15-12-16-23-42)33-53(49)67(55)51-25-19-27-58-59(51)44-24-17-18-26-57(44)69-58/h11-36H,37-38H2,1-10H3.

What are the key properties of 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine has a molecular weight of 898.02 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).