30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

C57H42BN3S3 — CID 174120394

About 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene

30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (PubChem CID 174120394) has the molecular formula C57H42BN3S3 and a molecular weight of 876.00 g/mol. Its IUPAC name is 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

Molecular Properties

• Compound Name: 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• PubChem CID: 174120394
• Molecular Formula: C57H42BN3S3
• Molecular Weight: 876.00 g/mol
• Exact Mass: 875.26
• IUPAC Name: 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)sc2ccccc24)cc1
• InChI: InChI=1S/C57H42BN3S3/c1-56(2,3)32-20-23-34(24-21-32)61-43-29-47-37(35-16-10-12-18-45(35)62-47)27-39(43)49-50-36-17-11-13-19-46(36)63-54(50)51-38-26-33(57(4,5)6)22-25-42(38)60-44-30-48-41(28-40(44)58(61)52(49)53(51)60)59-55(64-48)31-14-8-7-9-15-31/h7-30H,1-6H3
• InChIKey: VUYZLFPPMHDOLV-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 21.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.00
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The IUPAC name of 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene (CID 174120394) is 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene.

What is the SMILES notation for 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The canonical SMILES for 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)sc2ccccc24)cc1.

What is the InChIKey of 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

The InChIKey is VUYZLFPPMHDOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42BN3S3/c1-56(2,3)32-20-23-34(24-21-32)61-43-29-47-37(35-16-10-12-18-45(35)62-47)27-39(43)49-50-36-17-11-13-19-46(36)63-54(50)51-38-26-33(57(4,5)6)22-25-42(38)60-44-30-48-41(28-40(44)58(61)52(49)53(51)60)59-55(64-48)31-14-8-7-9-15-31/h7-30H,1-6H3.

What are the key properties of 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene?

30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene has a molecular weight of 876.00 g/mol, XLogP of 15.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-15-(4-tert-butylphenyl)-21-phenyl-11,22,35-trithia-15,20,26-triaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5,7,9,12,17,19(23),20,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene is sourced from PubChem (CID 174120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).