15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene

C54H36BN3S2 — CID 176813515

About 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene

15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene (PubChem CID 176813515) has the molecular formula C54H36BN3S2 and a molecular weight of 801.85 g/mol. Its IUPAC name is 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene
• PubChem CID: 176813515
• Molecular Formula: C54H36BN3S2
• Molecular Weight: 801.85 g/mol
• Exact Mass: 801.24
• IUPAC Name: 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1ccc2c(c1)sc1ccccc12
• InChI: InChI=1S/C54H36BN3S2/c1-54(2,3)33-28-44-49-45(29-33)58-42-20-11-17-38-35-15-7-9-19-41(35)57(50(38)42)43-21-12-18-40(52(43)58)55(49)53-51(39-27-32(23-26-47(39)60-53)31-13-5-4-6-14-31)56(44)34-24-25-37-36-16-8-10-22-46(36)59-48(37)30-34/h4-30H,1-3H3
• InChIKey: MJHSPVQZHVRJFX-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.85
LogP ≤ 5	13.73
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 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene?

The IUPAC name of 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene (CID 176813515) is 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene.

What is the SMILES notation for 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene?

The canonical SMILES for 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1ccc2c(c1)sc1ccccc12.

What is the InChIKey of 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene?

The InChIKey is MJHSPVQZHVRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3S2/c1-54(2,3)33-28-44-49-45(29-33)58-42-20-11-17-38-35-15-7-9-19-41(35)57(50(38)42)43-21-12-18-40(52(43)58)55(49)53-51(39-27-32(23-26-47(39)60-53)31-13-5-4-6-14-31)56(44)34-24-25-37-36-16-8-10-22-46(36)59-48(37)30-34/h4-30H,1-3H3.

What are the key properties of 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene?

15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene has a molecular weight of 801.85 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-dibenzothiophen-3-yl-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),24,26,28,31,33-hexadecaene is sourced from PubChem (CID 176813515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).