30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene

C57H51BN2O2 — CID 174124662

About 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene

30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene (PubChem CID 174124662) has the molecular formula C57H51BN2O2 and a molecular weight of 806.86 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene
• PubChem CID: 174124662
• Molecular Formula: C57H51BN2O2
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.40
• IUPAC Name: 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene
• SMILES: Cc1cc2c(cc1N1c3cc(-c4ccccc4)cc4c3B(c3c1oc1ccccc31)N(c1ccc(C(C)(C)C)cc1)c1cc3oc5ccccc5c3cc1-4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H51BN2O2/c1-34-28-44-45(57(7,8)27-26-56(44,5)6)32-46(34)59-48-30-36(35-16-10-9-11-17-35)29-43-41-31-42-39-18-12-14-20-49(39)61-51(42)33-47(41)60(38-24-22-37(23-25-38)55(2,3)4)58(52(43)48)53-40-19-13-15-21-50(40)62-54(53)59/h9-25,28-33H,26-27H2,1-8H3
• InChIKey: WZNKPXRQWHHGBU-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	14.66
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 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The IUPAC name of 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene (CID 174124662) is 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene is Cc1cc2c(cc1N1c3cc(-c4ccccc4)cc4c3B(c3c1oc1ccccc31)N(c1ccc(C(C)(C)C)cc1)c1cc3oc5ccccc5c3cc1-4)C(C)(C)CCC2(C)C.

What is the InChIKey of 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The InChIKey is WZNKPXRQWHHGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2O2/c1-34-28-44-45(57(7,8)27-26-56(44,5)6)32-46(34)59-48-30-36(35-16-10-9-11-17-35)29-43-41-31-42-39-18-12-14-20-49(39)61-51(42)33-47(41)60(38-24-22-37(23-25-38)55(2,3)4)58(52(43)48)53-40-19-13-15-21-50(40)62-54(53)59/h9-25,28-33H,26-27H2,1-8H3.

What are the key properties of 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene has a molecular weight of 806.86 g/mol, XLogP of 14.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-9,26-dioxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene is sourced from PubChem (CID 174124662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).