N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C61H48BN3O — CID 167344713

About N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 167344713) has the molecular formula C61H48BN3O and a molecular weight of 849.89 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 167344713
• Molecular Formula: C61H48BN3O
• Molecular Weight: 849.89 g/mol
• Exact Mass: 849.39
• IUPAC Name: N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3cccc(-c4cccc5ccccc45)c3)c3cccc4c3oc3ccccc34)cc1N2c1ccccc1
• InChI: InChI=1S/C61H48BN3O/c1-39-35-54-57-55(36-39)65-58-49(60(2)33-11-12-34-61(60,65)3)27-16-28-51(58)62(57)50-32-31-44(38-53(50)64(54)42-20-5-4-6-21-42)63(52-29-15-26-48-47-24-9-10-30-56(47)66-59(48)52)43-22-13-19-41(37-43)46-25-14-18-40-17-7-8-23-45(40)46/h4-10,13-32,35-38H,11-12,33-34H2,1-3H3
• InChIKey: YVAZRXBMJMGNKX-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.89
LogP ≤ 5	14.54
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 N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 167344713) is N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3cccc(-c4cccc5ccccc45)c3)c3cccc4c3oc3ccccc34)cc1N2c1ccccc1.

What is the InChIKey of N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is YVAZRXBMJMGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48BN3O/c1-39-35-54-57-55(36-39)65-58-49(60(2)33-11-12-34-61(60,65)3)27-16-28-51(58)62(57)50-32-31-44(38-53(50)64(54)42-20-5-4-6-21-42)63(52-29-15-26-48-47-24-9-10-30-56(47)66-59(48)52)43-22-13-19-41(37-43)46-25-14-18-40-17-7-8-23-45(40)46/h4-10,13-32,35-38H,11-12,33-34H2,1-3H3.

What are the key properties of N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 849.89 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 167344713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).