6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

C57H49BF2N2O — CID 164931381

About 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (PubChem CID 164931381) has the molecular formula C57H49BF2N2O and a molecular weight of 826.84 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

Molecular Properties

• Compound Name: 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• PubChem CID: 164931381
• Molecular Formula: C57H49BF2N2O
• Molecular Weight: 826.84 g/mol
• Exact Mass: 826.39
• IUPAC Name: 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc(-c3ccccc3F)ccc1N2c1ccc(-c2ccccc2F)cc1
• InChI: InChI=1S/C57H49BF2N2O/c1-34-29-49-52-50(30-34)62(39-22-18-37(19-23-39)55(2,3)4)53-42-32-43-44(57(6)27-25-56(43,5)26-28-57)33-51(42)63-54(53)58(52)45-31-36(41-12-8-10-14-47(41)60)17-24-48(45)61(49)38-20-15-35(16-21-38)40-11-7-9-13-46(40)59/h7-24,29-33H,25-28H2,1-6H3
• InChIKey: LCCVHUIUUZQRTJ-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.84
LogP ≤ 5	13.84
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 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The IUPAC name of 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (CID 164931381) is 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

What is the SMILES notation for 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The canonical SMILES for 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc(-c3ccccc3F)ccc1N2c1ccc(-c2ccccc2F)cc1.

What is the InChIKey of 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The InChIKey is LCCVHUIUUZQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BF2N2O/c1-34-29-49-52-50(30-34)62(39-22-18-37(19-23-39)55(2,3)4)53-42-32-43-44(57(6)27-25-56(43,5)26-28-57)33-51(42)63-54(53)58(52)45-31-36(41-12-8-10-14-47(41)60)17-24-48(45)61(49)38-20-15-35(16-21-38)40-11-7-9-13-46(40)59/h7-24,29-33H,25-28H2,1-6H3.

What are the key properties of 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene has a molecular weight of 826.84 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is sourced from PubChem (CID 164931381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).