18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene

C67H47BN4S — CID 174008206

About 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene

18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene (PubChem CID 174008206) has the molecular formula C67H47BN4S and a molecular weight of 951.02 g/mol. Its IUPAC name is 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
• PubChem CID: 174008206
• Molecular Formula: C67H47BN4S
• Molecular Weight: 951.02 g/mol
• Exact Mass: 950.36
• IUPAC Name: 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc2c53)sc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H47BN4S/c1-67(2,3)50-35-36-58(53(39-50)46-21-11-6-12-22-46)72-59-40-54-52-24-14-16-26-61(52)73-62(54)41-57(59)68-56-25-15-13-23-51(56)55-37-49(38-60(72)63(55)68)66-70-64(47-31-27-44(28-32-47)42-17-7-4-8-18-42)69-65(71-66)48-33-29-45(30-34-48)43-19-9-5-10-20-43/h4-41H,1-3H3
• InChIKey: JSDRUWDOXXDHIM-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.02
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?

The IUPAC name of 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene (CID 174008206) is 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene.

What is the SMILES notation for 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?

The canonical SMILES for 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc2c53)sc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?

The InChIKey is JSDRUWDOXXDHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47BN4S/c1-67(2,3)50-35-36-58(53(39-50)46-21-11-6-12-22-46)72-59-40-54-52-24-14-16-26-61(52)73-62(54)41-57(59)68-56-25-15-13-23-51(56)55-37-49(38-60(72)63(55)68)66-70-64(47-31-27-44(28-32-47)42-17-7-4-8-18-42)69-65(71-66)48-33-29-45(30-34-48)43-19-9-5-10-20-43/h4-41H,1-3H3.

What are the key properties of 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?

18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene has a molecular weight of 951.02 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene is sourced from PubChem (CID 174008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).