15-[(4-tert-butyl-2-phenylphenyl)methyl]-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

C56H49BN2 — CID 174132676

About 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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 174132676) has the molecular formula C56H49BN2 and a molecular weight of 760.83 g/mol. Its IUPAC name is 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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: 174132676
• Molecular Formula: C56H49BN2
• Molecular Weight: 760.83 g/mol
• Exact Mass: 760.40
• IUPAC Name: 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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(Cc1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3n1c3c(c5cccc-2c51)C(C)(C)c1ccccc1-3)-c1ccccc1C4(C)C
• InChI: InChI=1S/C56H49BN2/c1-33-27-43-38-21-16-22-40-50-53(39-20-13-15-24-45(39)56(50,7)8)59(52(38)40)57-47-30-42-37-19-12-14-23-44(37)55(5,6)46(42)31-48(47)58(49(28-33)51(43)57)32-35-25-26-36(54(2,3)4)29-41(35)34-17-10-9-11-18-34/h9-31H,32H2,1-8H3
• InChIKey: YTUDBEJWHNYYTD-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.83
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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 174132676) is 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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)methyl]-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(Cc1ccc(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)methyl]-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 YTUDBEJWHNYYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2/c1-33-27-43-38-21-16-22-40-50-53(39-20-13-15-24-45(39)56(50,7)8)59(52(38)40)57-47-30-42-37-19-12-14-23-44(37)55(5,6)46(42)31-48(47)58(49(28-33)51(43)57)32-35-25-26-36(54(2,3)4)29-41(35)34-17-10-9-11-18-34/h9-31H,32H2,1-8H3.

What are the key properties of 15-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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 760.83 g/mol, XLogP of 12.81, 3 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)methyl]-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 174132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).