19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene

C88H59BN2O2 — CID 176812128

About 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene

19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene (PubChem CID 176812128) has the molecular formula C88H59BN2O2 and a molecular weight of 1187.26 g/mol. Its IUPAC name is 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene.

Molecular Properties

• Compound Name: 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene
• PubChem CID: 176812128
• Molecular Formula: C88H59BN2O2
• Molecular Weight: 1187.26 g/mol
• Exact Mass: 1186.47
• IUPAC Name: 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene
• SMILES: CC(C)(C)c1ccc2oc3cc4c(cc3c2c1)N(c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1)c1cc(-c2ccc3c(c2)oc2ccccc23)cc2c1B4c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13
• InChI: InChI=1S/C88H59BN2O2/c1-88(2,3)66-39-42-82-72(51-66)73-52-78-75(53-84(73)93-82)89-76-47-64(57-27-14-7-15-28-57)46-74-71-45-60(56-25-12-6-13-26-56)38-41-77(71)90(87(74)76)79-48-65(61-37-40-70-69-33-16-17-36-81(69)92-83(70)50-61)49-80(85(79)89)91(78)86-67(62-31-18-29-58(43-62)54-21-8-4-9-22-54)34-20-35-68(86)63-32-19-30-59(44-63)55-23-10-5-11-24-55/h4-53H,1-3H3
• InChIKey: PJYIVQWJJIJJLS-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.26
LogP ≤ 5	22.16
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 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene?

The IUPAC name of 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene (CID 176812128) is 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene.

What is the SMILES notation for 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene?

The canonical SMILES for 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene is CC(C)(C)c1ccc2oc3cc4c(cc3c2c1)N(c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1)c1cc(-c2ccc3c(c2)oc2ccccc23)cc2c1B4c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n-2c13.

What is the InChIKey of 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene?

The InChIKey is PJYIVQWJJIJJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H59BN2O2/c1-88(2,3)66-39-42-82-72(51-66)73-52-78-75(53-84(73)93-82)89-76-47-64(57-27-14-7-15-28-57)46-74-71-45-60(56-25-12-6-13-26-56)38-41-77(71)90(87(74)76)79-48-65(61-37-40-70-69-33-16-17-36-81(69)92-83(70)50-61)49-80(85(79)89)91(78)86-67(62-31-18-29-58(43-62)54-21-8-4-9-22-54)34-20-35-68(86)63-32-19-30-59(44-63)55-23-10-5-11-24-55/h4-53H,1-3H3.

What are the key properties of 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene?

19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene has a molecular weight of 1187.26 g/mol, XLogP of 22.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene is sourced from PubChem (CID 176812128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).