23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine

C74H58BN5O — CID 176813418

About 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine

23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine (PubChem CID 176813418) has the molecular formula C74H58BN5O and a molecular weight of 1044.12 g/mol. Its IUPAC name is 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine.

Molecular Properties

• Compound Name: 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine
• PubChem CID: 176813418
• Molecular Formula: C74H58BN5O
• Molecular Weight: 1044.12 g/mol
• Exact Mass: 1043.47
• IUPAC Name: 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4oc5ccccc5c4c2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cccc3c2N4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C74H58BN5O/c1-73(2,3)47-31-35-51(36-32-47)76(52-37-33-48(34-38-52)74(4,5)6)54-39-41-60-65(44-54)78(53-40-42-69-59(43-53)57-24-14-16-30-68(57)81-69)66-45-55(77(49-19-9-7-10-20-49)50-21-11-8-12-22-50)46-67-70(66)75(60)61-26-18-29-64-72(61)80(67)63-28-17-25-58-56-23-13-15-27-62(56)79(64)71(58)63/h7-46H,1-6H3
• InChIKey: AZPINDUUVURNOD-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 31.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.12
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine?

The IUPAC name of 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine (CID 176813418) is 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine.

What is the SMILES notation for 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine?

The canonical SMILES for 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4oc5ccccc5c4c2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cccc3c2N4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine?

The InChIKey is AZPINDUUVURNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58BN5O/c1-73(2,3)47-31-35-51(36-32-47)76(52-37-33-48(34-38-52)74(4,5)6)54-39-41-60-65(44-54)78(53-40-42-69-59(43-53)57-24-14-16-30-68(57)81-69)66-45-55(77(49-19-9-7-10-20-49)50-21-11-8-12-22-50)46-67-70(66)75(60)61-26-18-29-64-72(61)80(67)63-28-17-25-58-56-23-13-15-27-62(56)79(64)71(58)63/h7-46H,1-6H3.

What are the key properties of 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine?

23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine has a molecular weight of 1044.12 g/mol, XLogP of 18.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-N,23-N-bis(4-tert-butylphenyl)-26-dibenzofuran-2-yl-29-N,29-N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-23,29-diamine is sourced from PubChem (CID 176813418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).