15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene

C56H47BN2 — CID 174134370

About 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene

15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174134370) has the molecular formula C56H47BN2 and a molecular weight of 758.82 g/mol. Its IUPAC name is 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174134370
• Molecular Formula: C56H47BN2
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.38
• IUPAC Name: 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene
• SMILES: CCCCc1ccc(N2c3cc(C)cc4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N(c2ccccc2)c2cc(-c3ccccc3)ccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C56H47BN2/c1-5-6-18-38-27-32-50(45(35-38)40-21-12-8-13-22-40)58-52-34-37(2)33-46-43-29-28-41(39-19-10-7-11-20-39)36-51(43)59(42-23-14-9-15-24-42)57(54(46)52)49-31-30-48-53(55(49)58)44-25-16-17-26-47(44)56(48,3)4/h7-17,19-36H,5-6,18H2,1-4H3
• InChIKey: VJMTVIHGMRDTAK-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene (CID 174134370) is 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene is CCCCc1ccc(N2c3cc(C)cc4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N(c2ccccc2)c2cc(-c3ccccc3)ccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is VJMTVIHGMRDTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2/c1-5-6-18-38-27-32-50(45(35-38)40-21-12-8-13-22-40)58-52-34-37(2)33-46-43-29-28-41(39-19-10-7-11-20-39)36-51(43)59(42-23-14-9-15-24-42)57(54(46)52)49-31-30-48-53(55(49)58)44-25-16-17-26-47(44)56(48,3)4/h7-17,19-36H,5-6,18H2,1-4H3.

What are the key properties of 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene?

15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 758.82 g/mol, XLogP of 13.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174134370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).