25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene

C60H47BN2S2 — CID 170519965

About 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene

25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene (PubChem CID 170519965) has the molecular formula C60H47BN2S2 and a molecular weight of 871.00 g/mol. Its IUPAC name is 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
• PubChem CID: 170519965
• Molecular Formula: C60H47BN2S2
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.33
• IUPAC Name: 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2sc4ccccc4c2c1)c1cccc2c1B3c1cc3c(cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)-c1ccccc1C3(C)C
• InChI: InChI=1S/C60H47BN2S2/c1-58(2,3)34-23-27-54-43(29-34)56-57(65-54)61-48-33-47-41(38-16-9-12-19-45(38)60(47,6)7)32-51(48)62(35-24-26-46-40(30-35)37-15-8-11-18-44(37)59(46,4)5)49-20-14-21-50(55(49)61)63(56)36-25-28-53-42(31-36)39-17-10-13-22-52(39)64-53/h8-33H,1-7H3
• InChIKey: RKZOQVBDZHVFNB-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.00
LogP ≤ 5	15.26
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 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The IUPAC name of 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene (CID 170519965) is 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene.

What is the SMILES notation for 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The canonical SMILES for 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2sc4ccccc4c2c1)c1cccc2c1B3c1cc3c(cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)-c1ccccc1C3(C)C.

What is the InChIKey of 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The InChIKey is RKZOQVBDZHVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2S2/c1-58(2,3)34-23-27-54-43(29-34)56-57(65-54)61-48-33-47-41(38-16-9-12-19-45(38)60(47,6)7)32-51(48)62(35-24-26-46-40(30-35)37-15-8-11-18-44(37)59(46,4)5)49-20-14-21-50(55(49)61)63(56)36-25-28-53-42(31-36)39-17-10-13-22-52(39)64-53/h8-33H,1-7H3.

What are the key properties of 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene has a molecular weight of 871.00 g/mol, XLogP of 15.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 170519965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).