26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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

C69H53BN4S — CID 176813439

About 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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

26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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 (PubChem CID 176813439) has the molecular formula C69H53BN4S and a molecular weight of 981.09 g/mol. Its IUPAC name is 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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.

Molecular Properties

• Compound Name: 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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
• PubChem CID: 176813439
• Molecular Formula: C69H53BN4S
• Molecular Weight: 981.09 g/mol
• Exact Mass: 980.41
• IUPAC Name: 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C69H53BN4S/c1-40-35-60-65-61(36-40)74-57-21-12-18-48-47-15-8-10-20-54(47)73(66(48)57)58-22-14-19-53(67(58)74)70(65)52-32-31-45(72-55-33-27-42(68(2,3)4)37-50(55)51-38-43(69(5,6)7)28-34-56(51)72)39-59(52)71(60)44-29-25-41(26-30-44)46-17-13-24-63-64(46)49-16-9-11-23-62(49)75-63/h8-39H,1-7H3
• InChIKey: CYPGWXIJWNDSOE-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.09
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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?

The IUPAC name of 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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 (CID 176813439) is 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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.

What is the SMILES notation for 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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?

The canonical SMILES for 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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 is Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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?

The InChIKey is CYPGWXIJWNDSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53BN4S/c1-40-35-60-65-61(36-40)74-57-21-12-18-48-47-15-8-10-20-54(47)73(66(48)57)58-22-14-19-53(67(58)74)70(65)52-32-31-45(72-55-33-27-42(68(2,3)4)37-50(55)51-38-43(69(5,6)7)28-34-56(51)72)39-59(52)71(60)44-29-25-41(26-30-44)46-17-13-24-63-64(46)49-16-9-11-23-62(49)75-63/h8-39H,1-7H3.

What are the key properties of 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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?

26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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 has a molecular weight of 981.09 g/mol, XLogP of 17.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-dibenzothiophen-1-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-29-methyl-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 is sourced from PubChem (CID 176813439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).