26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine

C74H56BN5S — CID 176813385

About 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine

26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine (PubChem CID 176813385) has the molecular formula C74H56BN5S and a molecular weight of 1058.18 g/mol. Its IUPAC name is 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine.

Molecular Properties

• Compound Name: 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine
• PubChem CID: 176813385
• Molecular Formula: C74H56BN5S
• Molecular Weight: 1058.18 g/mol
• Exact Mass: 1057.43
• IUPAC Name: 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c(c1)sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cccc2c1N3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C74H56BN5S/c1-73(2,3)45-31-37-61-56(39-45)57-40-46(74(4,5)6)32-38-62(57)77(61)49-34-36-58-65(41-49)78(50-33-35-54-53-24-14-16-30-68(53)81-69(54)44-50)66-42-51(76(47-19-9-7-10-20-47)48-21-11-8-12-22-48)43-67-70(66)75(58)59-26-18-29-64-72(59)80(67)63-28-17-25-55-52-23-13-15-27-60(52)79(64)71(55)63/h7-44H,1-6H3
• InChIKey: DESYRWJOWPGWQV-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 19.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.18
LogP ≤ 5	18.71
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 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine?

The IUPAC name of 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine (CID 176813385) is 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine.

What is the SMILES notation for 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine?

The canonical SMILES for 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c(c1)sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cccc2c1N3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine?

The InChIKey is DESYRWJOWPGWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56BN5S/c1-73(2,3)45-31-37-61-56(39-45)57-40-46(74(4,5)6)32-38-62(57)77(61)49-34-36-58-65(41-49)78(50-33-35-54-53-24-14-16-30-68(53)81-69(54)44-50)66-42-51(76(47-19-9-7-10-20-47)48-21-11-8-12-22-48)43-67-70(66)75(58)59-26-18-29-64-72(59)80(67)63-28-17-25-55-52-23-13-15-27-60(52)79(64)71(55)63/h7-44H,1-6H3.

What are the key properties of 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine?

26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine has a molecular weight of 1058.18 g/mol, XLogP of 18.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26-dibenzothiophen-3-yl-23-(3,6-ditert-butylcarbazol-9-yl)-N,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-pentadecaen-29-amine is sourced from PubChem (CID 176813385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).