4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

C70H43BN4 — CID 169047520

About 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (PubChem CID 169047520) has the molecular formula C70H43BN4 and a molecular weight of 950.95 g/mol. Its IUPAC name is 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• PubChem CID: 169047520
• Molecular Formula: C70H43BN4
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.36
• IUPAC Name: 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)c2c(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4ncccn4)cc4c2B3c2cc(-c3ccccc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1
• InChI: InChI=1S/C70H43BN4/c1-7-20-44(21-8-1)50-36-57-65-55(48-28-15-5-16-29-48)34-52(46-24-11-3-12-25-46)40-61(65)74-63-42-54(70-72-32-19-33-73-70)43-64-67(63)71(59(38-50)68(57)74)60-39-51(45-22-9-2-10-23-45)37-58-66-56(49-30-17-6-18-31-49)35-53(47-26-13-4-14-27-47)41-62(66)75(64)69(58)60/h1-43H
• InChIKey: XLHCMJMCESXACJ-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	15.48
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 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The IUPAC name of 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (CID 169047520) is 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

What is the SMILES notation for 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The canonical SMILES for 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is c1ccc(-c2cc3c4c(c2)c2c(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4ncccn4)cc4c2B3c2cc(-c3ccccc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1.

What is the InChIKey of 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The InChIKey is XLHCMJMCESXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H43BN4/c1-7-20-44(21-8-1)50-36-57-65-55(48-28-15-5-16-29-48)34-52(46-24-11-3-12-25-46)40-61(65)74-63-42-54(70-72-32-19-33-73-70)43-64-67(63)71(59(38-50)68(57)74)60-39-51(45-22-9-2-10-23-45)37-58-66-56(49-30-17-6-18-31-49)35-53(47-26-13-4-14-27-47)41-62(66)75(64)69(58)60/h1-43H.

What are the key properties of 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene has a molecular weight of 950.95 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8,10,22,24,28-hexakis-phenyl-16-pyrimidin-2-yl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).