7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene

C26H19BO2S2 — CID 157433188

About 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene

7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 157433188) has the molecular formula C26H19BO2S2 and a molecular weight of 438.38 g/mol. Its IUPAC name is 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene
• PubChem CID: 157433188
• Molecular Formula: C26H19BO2S2
• Molecular Weight: 438.38 g/mol
• Exact Mass: 438.09
• IUPAC Name: 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1sc3ccccc3c1O2
• InChI: InChI=1S/C26H19BO2S2/c1-26(2,3)14-11-12-20-16(13-14)23-25(31-20)27-21-17(8-6-9-18(21)29-23)28-22-15-7-4-5-10-19(15)30-24(22)27/h4-13H,1-3H3
• InChIKey: MMXBGUJEOSOILU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.38
LogP ≤ 5	6.14
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 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene?

The IUPAC name of 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene (CID 157433188) is 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene.

What is the SMILES notation for 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene?

The canonical SMILES for 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene is CC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1sc3ccccc3c1O2.

What is the InChIKey of 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene?

The InChIKey is MMXBGUJEOSOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BO2S2/c1-26(2,3)14-11-12-20-16(13-14)23-25(31-20)27-21-17(8-6-9-18(21)29-23)28-22-15-7-4-5-10-19(15)30-24(22)27/h4-13H,1-3H3.

What are the key properties of 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene?

7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 438.38 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 157433188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).