15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene

C55H47BN2 — CID 174125479

About 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene

15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene (PubChem CID 174125479) has the molecular formula C55H47BN2 and a molecular weight of 746.81 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
• PubChem CID: 174125479
• Molecular Formula: C55H47BN2
• Molecular Weight: 746.81 g/mol
• Exact Mass: 746.38
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3n1c3c(c5cccc-2c51)C(C)(C)c1ccccc1-3)-c1ccccc1C4(C)C
• InChI: InChI=1S/C55H47BN2/c1-32-27-41-36-21-16-22-38-49-52(37-20-13-15-24-43(37)55(49,7)8)58(51(36)38)56-45-30-40-35-19-12-14-23-42(35)54(5,6)44(40)31-47(45)57(48(28-32)50(41)56)46-26-25-34(53(2,3)4)29-39(46)33-17-10-9-11-18-33/h9-31H,1-8H3
• InChIKey: MYRUONBYOOUGJC-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.81
LogP ≤ 5	12.94
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-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene (CID 174125479) is 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3n1c3c(c5cccc-2c51)C(C)(C)c1ccccc1-3)-c1ccccc1C4(C)C.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The InChIKey is MYRUONBYOOUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2/c1-32-27-41-36-21-16-22-38-49-52(37-20-13-15-24-43(37)55(49,7)8)58(51(36)38)56-45-30-40-35-19-12-14-23-42(35)54(5,6)44(40)31-47(45)57(48(28-32)50(41)56)46-26-25-34(53(2,3)4)29-39(46)33-17-10-9-11-18-33/h9-31H,1-8H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene has a molecular weight of 746.81 g/mol, XLogP of 12.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene is sourced from PubChem (CID 174125479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).