29-tert-butyl-25-(4-tert-butylphenyl)-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

C52H42BN3S — CID 177279002

About 29-tert-butyl-25-(4-tert-butylphenyl)-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)-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 177279002) has the molecular formula C52H42BN3S and a molecular weight of 751.81 g/mol. Its IUPAC name is 29-tert-butyl-25-(4-tert-butylphenyl)-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)-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: 177279002
• Molecular Formula: C52H42BN3S
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.32
• IUPAC Name: 29-tert-butyl-25-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2c3c(cc5c6ccccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C52H42BN3S/c1-51(2,3)31-23-26-34(27-24-31)55-42-21-14-22-43-45(42)53(50-49(55)39-29-32(52(4,5)6)25-28-44(39)57-50)46-47-37(30-38-36-18-11-13-20-41(36)56(43)48(38)46)35-17-10-12-19-40(35)54(47)33-15-8-7-9-16-33/h7-30H,1-6H3
• InChIKey: FBUABLWEQMWMMB-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	12.30
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)-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)-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 177279002) is 29-tert-butyl-25-(4-tert-butylphenyl)-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)-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)-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 CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2c3c(cc5c6ccccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 29-tert-butyl-25-(4-tert-butylphenyl)-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 FBUABLWEQMWMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3S/c1-51(2,3)31-23-26-34(27-24-31)55-42-21-14-22-43-45(42)53(50-49(55)39-29-32(52(4,5)6)25-28-44(39)57-50)46-47-37(30-38-36-18-11-13-20-41(36)56(43)48(38)46)35-17-10-12-19-40(35)54(47)33-15-8-7-9-16-33/h7-30H,1-6H3.

What are the key properties of 29-tert-butyl-25-(4-tert-butylphenyl)-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)-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 751.81 g/mol, XLogP of 12.30, 2 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)-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 177279002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).