8,15-ditert-butyl-12-dibenzothiophen-2-yl-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

C52H40BN3S2 — CID 176813575

About 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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

8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 176813575) has the molecular formula C52H40BN3S2 and a molecular weight of 781.86 g/mol. Its IUPAC name is 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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: 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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: 176813575
• Molecular Formula: C52H40BN3S2
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.28
• IUPAC Name: 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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(C(C)(C)C)cc3c1N2c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C52H40BN3S2/c1-51(2,3)29-21-23-45-36(25-29)48-50(58-45)53-37-16-12-19-40-49(37)56(39-18-11-15-34-32-13-7-9-17-38(32)55(40)47(34)39)42-27-30(52(4,5)6)26-41(46(42)53)54(48)31-22-24-44-35(28-31)33-14-8-10-20-43(33)57-44/h7-28H,1-6H3
• InChIKey: MJKMIBUFMSWKIU-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	13.36
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 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 176813575) is 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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(C(C)(C)C)cc3c1N2c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 MJKMIBUFMSWKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BN3S2/c1-51(2,3)29-21-23-45-36(25-29)48-50(58-45)53-37-16-12-19-40-49(37)56(39-18-11-15-34-32-13-7-9-17-38(32)55(40)47(34)39)42-27-30(52(4,5)6)26-41(46(42)53)54(48)31-22-24-44-35(28-31)33-14-8-10-20-43(33)57-44/h7-28H,1-6H3.

What are the key properties of 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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?

8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 781.86 g/mol, XLogP of 13.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,15-ditert-butyl-12-dibenzothiophen-2-yl-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 176813575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).