29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene

C58H46BN3S — CID 177279031

About 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene

29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene (PubChem CID 177279031) has the molecular formula C58H46BN3S and a molecular weight of 832.94 g/mol. Its IUPAC name is 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene.

Molecular Properties

• Compound Name: 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene
• PubChem CID: 177279031
• Molecular Formula: C58H46BN3S
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.38
• IUPAC Name: 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)-n2c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6c(c52)B4c2sc4ccc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C58H46BN3S/c1-57(2,3)37-25-28-40(29-26-37)61-48-31-36(35-17-9-7-10-18-35)32-49-51(48)59(56-55(61)45-33-38(58(4,5)6)27-30-50(45)63-56)52-53-43(34-44-42-22-14-16-24-47(42)62(49)54(44)52)41-21-13-15-23-46(41)60(53)39-19-11-8-12-20-39/h7-34H,1-6H3/i7D,9D,10D,17D,18D
• InChIKey: MEEPIKANNSOGON-XTBOFPBMSA-N
• XLogP: 13.97
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	13.97
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 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The IUPAC name of 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene (CID 177279031) is 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene.

What is the SMILES notation for 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The canonical SMILES for 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)-n2c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6c(c52)B4c2sc4ccc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H].

What is the InChIKey of 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The InChIKey is MEEPIKANNSOGON-XTBOFPBMSA-N. The full InChI is InChI=1S/C58H46BN3S/c1-57(2,3)37-25-28-40(29-26-37)61-48-31-36(35-17-9-7-10-18-35)32-49-51(48)59(56-55(61)45-33-38(58(4,5)6)27-30-50(45)63-56)52-53-43(34-44-42-22-14-16-24-47(42)62(49)54(44)52)41-21-13-15-23-46(41)60(53)39-19-11-8-12-20-39/h7-34H,1-6H3/i7D,9D,10D,17D,18D.

What are the key properties of 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene?

29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene has a molecular weight of 832.94 g/mol, XLogP of 13.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-tert-butyl-25-(4-tert-butylphenyl)-22-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-33-thia-3,19,25-triaza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13,15,17,20(37),21,23,26(34),27(32),28,30-hexadecaene is sourced from PubChem (CID 177279031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).