21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene

C59H46BN3OS — CID 176814172

About 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene

21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene (PubChem CID 176814172) has the molecular formula C59H46BN3OS and a molecular weight of 855.92 g/mol. Its IUPAC name is 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene.

Molecular Properties

• Compound Name: 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene
• PubChem CID: 176814172
• Molecular Formula: C59H46BN3OS
• Molecular Weight: 855.92 g/mol
• Exact Mass: 855.35
• IUPAC Name: 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C59H46BN3OS/c1-33-27-47-52-48(28-33)63-49-32-37(59(5,6)7)31-41-40-30-36(58(2,3)4)24-25-44(40)61(53(41)49)45-20-14-19-43(55(45)63)60(52)57-54(42-29-35(23-26-51(42)65-57)34-15-9-8-10-16-34)62(47)46-21-13-18-39-38-17-11-12-22-50(38)64-56(39)46/h8-32H,1-7H3
• InChIKey: SEIXKDWXQVGYSZ-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.92
LogP ≤ 5	14.86
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 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene?

The IUPAC name of 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene (CID 176814172) is 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene.

What is the SMILES notation for 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene?

The canonical SMILES for 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene is Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1cccc2c1oc1ccccc12.

What is the InChIKey of 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene?

The InChIKey is SEIXKDWXQVGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46BN3OS/c1-33-27-47-52-48(28-33)63-49-32-37(59(5,6)7)31-41-40-30-36(58(2,3)4)24-25-44(40)61(53(41)49)45-20-14-19-43(55(45)63)60(52)57-54(42-29-35(23-26-51(42)65-57)34-15-9-8-10-16-34)62(47)46-21-13-18-39-38-17-11-12-22-50(38)64-56(39)46/h8-32H,1-7H3.

What are the key properties of 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene?

21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene has a molecular weight of 855.92 g/mol, XLogP of 14.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene is sourced from PubChem (CID 176814172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).