27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

C57H49BN2O — CID 174123439

About 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123439) has the molecular formula C57H49BN2O and a molecular weight of 788.84 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123439
• Molecular Formula: C57H49BN2O
• Molecular Weight: 788.84 g/mol
• Exact Mass: 788.39
• IUPAC Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4oc5ccccc5c4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc(-c3ccccc3)ccc1-2
• InChI: InChI=1S/C57H49BN2O/c1-36-32-46-43-28-22-39(37-16-10-8-11-17-37)34-49(43)60(42-26-23-40(24-27-42)56(2,3)4)58-54(46)50(33-36)59(48-30-31-52-53(55(48)58)44-20-14-15-21-51(44)61-52)47-29-25-41(57(5,6)7)35-45(47)38-18-12-9-13-19-38/h8-35H,1-7H3
• InChIKey: USJGVWWVSKUKMN-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	14.53
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 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (CID 174123439) is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4oc5ccccc5c4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc(-c3ccccc3)ccc1-2.

What is the InChIKey of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is USJGVWWVSKUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2O/c1-36-32-46-43-28-22-39(37-16-10-8-11-17-37)34-49(43)60(42-26-23-40(24-27-42)56(2,3)4)58-54(46)50(33-36)59(48-30-31-52-53(55(48)58)44-20-14-15-21-51(44)61-52)47-29-25-41(57(5,6)7)35-45(47)38-18-12-9-13-19-38/h8-35H,1-7H3.

What are the key properties of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 788.84 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).