N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine

C63H48BN5O — CID 176813957

About N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine

N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine (PubChem CID 176813957) has the molecular formula C63H48BN5O and a molecular weight of 901.92 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine
• PubChem CID: 176813957
• Molecular Formula: C63H48BN5O
• Molecular Weight: 901.92 g/mol
• Exact Mass: 901.40
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine
• SMILES: [C-]#[N+]c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C63H48BN5O/c1-62(2,3)38-25-29-41(30-26-38)66(42-31-27-39(28-32-42)63(4,5)6)43-33-34-47-53(37-43)67(50-20-14-24-57-58(50)46-16-9-11-23-56(46)70-57)54-35-40(65-7)36-55-59(54)64(47)48-18-13-22-52-61(48)69(55)51-21-12-17-45-44-15-8-10-19-49(44)68(52)60(45)51/h8-37H,1-6H3
• InChIKey: YKFXATRMWAOGEZ-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 32.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.92
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine (CID 176813957) is N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine is [C-]#[N+]c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine?

The InChIKey is YKFXATRMWAOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48BN5O/c1-62(2,3)38-25-29-41(30-26-38)66(42-31-27-39(28-32-42)63(4,5)6)43-33-34-47-53(37-43)67(50-20-14-24-57-58(50)46-16-9-11-23-56(46)70-57)54-35-40(65-7)36-55-59(54)64(47)48-18-13-22-52-61(48)69(55)51-21-12-17-45-44-15-8-10-19-49(44)68(52)60(45)51/h8-37H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine?

N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine has a molecular weight of 901.92 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-1-yl-29-isocyano-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-pentadecaen-23-amine is sourced from PubChem (CID 176813957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).