14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene

C54H46BN3S — CID 166563218

About 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene

14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene (PubChem CID 166563218) has the molecular formula C54H46BN3S and a molecular weight of 779.86 g/mol. Its IUPAC name is 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene.

Molecular Properties

• Compound Name: 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
• PubChem CID: 166563218
• Molecular Formula: C54H46BN3S
• Molecular Weight: 779.86 g/mol
• Exact Mass: 779.35
• IUPAC Name: 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)ccc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3c3sc4ccccc4c3n2-c2ccccc2)cc1
• InChI: InChI=1S/C54H46BN3S/c1-53(2,3)37-25-29-40(30-26-37)56-44-21-15-22-45-48(44)55(43-33-24-36(34-46(43)56)35-16-9-7-10-17-35)49-51-50(42-20-13-14-23-47(42)59-51)58(39-18-11-8-12-19-39)52(49)57(45)41-31-27-38(28-32-41)54(4,5)6/h7-34H,1-6H3
• InChIKey: YVMFTIJTYMKDMM-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.86
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The IUPAC name of 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene (CID 166563218) is 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene.

What is the SMILES notation for 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The canonical SMILES for 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)ccc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3c3sc4ccccc4c3n2-c2ccccc2)cc1.

What is the InChIKey of 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The InChIKey is YVMFTIJTYMKDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46BN3S/c1-53(2,3)37-25-29-40(30-26-37)56-44-21-15-22-45-48(44)55(43-33-24-36(34-46(43)56)35-16-9-7-10-17-35)49-51-50(42-20-13-14-23-47(42)59-51)58(39-18-11-8-12-19-39)52(49)57(45)41-31-27-38(28-32-41)54(4,5)6/h7-34H,1-6H3.

What are the key properties of 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene has a molecular weight of 779.86 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene is sourced from PubChem (CID 166563218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).