21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 167344700

About 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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

21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 167344700) has the molecular formula C61H48BN3O and a molecular weight of 849.89 g/mol. Its IUPAC name is 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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: 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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: 167344700
• Molecular Formula: C61H48BN3O
• Molecular Weight: 849.89 g/mol
• Exact Mass: 849.39
• IUPAC Name: 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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(c3ccccc3)c3cccc(-c4ccc5ccccc5c4)c3)cc1N2c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C61H48BN3O/c1-39-33-54-58-55(34-39)65-59-50(60(2)31-11-12-32-61(60,65)3)22-14-23-52(59)62(58)51-29-27-47(38-53(51)64(54)46-28-30-57-49(37-46)48-21-9-10-24-56(48)66-57)63(44-18-5-4-6-19-44)45-20-13-17-42(36-45)43-26-25-40-15-7-8-16-41(40)35-43/h4-10,13-30,33-38H,11-12,31-32H2,1-3H3
• InChIKey: BTCQGODSUYBRQU-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 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 167344700) is 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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(c3ccccc3)c3cccc(-c4ccc5ccccc5c4)c3)cc1N2c1ccc2oc3ccccc3c2c1.

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

What are the key properties of 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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?

21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-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 167344700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).