16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C86H64BN3 — CID 168725406

About 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 168725406) has the molecular formula C86H64BN3 and a molecular weight of 1150.29 g/mol. Its IUPAC name is 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 168725406
• Molecular Formula: C86H64BN3
• Molecular Weight: 1150.29 g/mol
• Exact Mass: 1149.52
• IUPAC Name: 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)ccc1n2-c1cc2c3c(c1)-n1c4ccc(-c5c(C)cccc5C)cc4c4cc(-c5c(C)cccc5C)cc(c41)B3c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13
• InChI: InChI=1S/C86H64BN3/c1-49-19-15-20-50(2)80(49)60-32-36-74-66(40-60)67-41-61(81-51(3)21-16-22-52(81)4)33-37-75(67)88(74)65-47-78-84-79(48-65)90-77-38-34-62(82-53(5)23-17-24-54(82)6)42-69(77)71-44-64(83-55(7)25-18-26-56(83)8)46-73(86(71)90)87(84)72-45-63(58-29-13-10-14-30-58)43-70-68-39-59(57-27-11-9-12-28-57)31-35-76(68)89(78)85(70)72/h9-48H,1-8H3
• InChIKey: DTBIKFKBNTZIGT-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.29
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 168725406) is 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)ccc1n2-c1cc2c3c(c1)-n1c4ccc(-c5c(C)cccc5C)cc4c4cc(-c5c(C)cccc5C)cc(c41)B3c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13.

What is the InChIKey of 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is DTBIKFKBNTZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H64BN3/c1-49-19-15-20-50(2)80(49)60-32-36-74-66(40-60)67-41-61(81-51(3)21-16-22-52(81)4)33-37-75(67)88(74)65-47-78-84-79(48-65)90-77-38-34-62(82-53(5)23-17-24-54(82)6)42-69(77)71-44-64(83-55(7)25-18-26-56(83)8)46-73(86(71)90)87(84)72-45-63(58-29-13-10-14-30-58)43-70-68-39-59(57-27-11-9-12-28-57)31-35-76(68)89(78)85(70)72/h9-48H,1-8H3.

What are the key properties of 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1150.29 g/mol, XLogP of 20.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 168725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).