4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C68H53BN4 — CID 169047907

About 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 169047907) has the molecular formula C68H53BN4 and a molecular weight of 937.01 g/mol. Its IUPAC name is 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 169047907
• Molecular Formula: C68H53BN4
• Molecular Weight: 937.01 g/mol
• Exact Mass: 936.44
• IUPAC Name: 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(C4CCCCC4)cc4c2n3-c2cc(-c3nc(-c5ccccc5)c5ccccc5n3)cc3c2B4c2cc(C4CCCCC4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C68H53BN4/c1-6-18-42(19-7-1)47-30-32-60-53(34-47)55-36-49(44-22-10-3-11-23-44)38-57-66(55)72(60)62-40-51(68-70-59-29-17-16-28-52(59)65(71-68)46-26-14-5-15-27-46)41-63-64(62)69(57)58-39-50(45-24-12-4-13-25-45)37-56-54-35-48(43-20-8-2-9-21-43)31-33-61(54)73(63)67(56)58/h1-2,5-9,14-21,26-41,44-45H,3-4,10-13,22-25H2
• InChIKey: GODZJZKMVSHKOC-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.01
LogP ≤ 5	15.73
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 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 169047907) is 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is c1ccc(-c2ccc3c(c2)c2cc(C4CCCCC4)cc4c2n3-c2cc(-c3nc(-c5ccccc5)c5ccccc5n3)cc3c2B4c2cc(C4CCCCC4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc1.

What is the InChIKey of 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is GODZJZKMVSHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN4/c1-6-18-42(19-7-1)47-30-32-60-53(34-47)55-36-49(44-22-10-3-11-23-44)38-57-66(55)72(60)62-40-51(68-70-59-29-17-16-28-52(59)65(71-68)46-26-14-5-15-27-46)41-63-64(62)69(57)58-39-50(45-24-12-4-13-25-45)37-56-54-35-48(43-20-8-2-9-21-43)31-33-61(54)73(63)67(56)58/h1-2,5-9,14-21,26-41,44-45H,3-4,10-13,22-25H2.

What are the key properties of 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 937.01 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-dicyclohexyl-9,23-diphenyl-16-(4-phenylquinazolin-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).