N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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

C67H55BN4 — CID 176813146

About N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 176813146) has the molecular formula C67H55BN4 and a molecular weight of 927.02 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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: 176813146
• Molecular Formula: C67H55BN4
• Molecular Weight: 927.02 g/mol
• Exact Mass: 926.45
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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: Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C67H55BN4/c1-42-38-61-63-62(39-42)72-58-20-12-17-54-53-16-10-11-19-57(53)71(64(54)58)59-21-13-18-56(65(59)72)68(63)55-37-36-52(69(49-32-26-47(27-33-49)66(2,3)4)50-34-28-48(29-35-50)67(5,6)7)41-60(55)70(61)51-30-24-44(25-31-51)46-23-22-43-14-8-9-15-45(43)40-46/h8-41H,1-7H3
• InChIKey: DOLIJVZSGXBZSH-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.02
LogP ≤ 5	16.37
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,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 176813146) is N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(-c2ccc3ccccc3c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 DOLIJVZSGXBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55BN4/c1-42-38-61-63-62(39-42)72-58-20-12-17-54-53-16-10-11-19-57(53)71(64(54)58)59-21-13-18-56(65(59)72)68(63)55-37-36-52(69(49-32-26-47(27-33-49)66(2,3)4)50-34-28-48(29-35-50)67(5,6)7)41-60(55)70(61)51-30-24-44(25-31-51)46-23-22-43-14-8-9-15-45(43)40-46/h8-41H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 927.02 g/mol, XLogP of 16.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-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 176813146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).