28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene

C41H25BN2S — CID 174126817

About 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene

28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene (PubChem CID 174126817) has the molecular formula C41H25BN2S and a molecular weight of 588.54 g/mol. Its IUPAC name is 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene.

Molecular Properties

• Compound Name: 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene
• PubChem CID: 174126817
• Molecular Formula: C41H25BN2S
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.18
• IUPAC Name: 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene
• SMILES: CC1(C)c2ccccc2-c2c1n1c3c(cccc23)B2c3c-1cc1ccccc1c3-c1cccc3c4sc5ccccc5c4n2c13
• InChI: InChI=1S/C41H25BN2S/c1-41(2)29-18-7-5-13-24(29)34-27-16-10-19-30-37(27)43(40(34)41)31-21-22-11-3-4-12-23(22)33-26-15-9-17-28-36(26)44(42(30)35(31)33)38-25-14-6-8-20-32(25)45-39(28)38/h3-21H,1-2H3
• InChIKey: WEKGBRUTDIOOIA-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene?

The IUPAC name of 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene (CID 174126817) is 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene.

What is the SMILES notation for 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene?

The canonical SMILES for 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene is CC1(C)c2ccccc2-c2c1n1c3c(cccc23)B2c3c-1cc1ccccc1c3-c1cccc3c4sc5ccccc5c4n2c13.

What is the InChIKey of 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene?

The InChIKey is WEKGBRUTDIOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN2S/c1-41(2)29-18-7-5-13-24(29)34-27-16-10-19-30-37(27)43(40(34)41)31-21-22-11-3-4-12-23(22)33-26-15-9-17-28-36(26)44(42(30)35(31)33)38-25-14-6-8-20-32(25)45-39(28)38/h3-21H,1-2H3.

What are the key properties of 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene?

28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene has a molecular weight of 588.54 g/mol, XLogP of 9.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28,28-dimethyl-10-thia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.018,23.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17(41),18,20,22,24,27(35),29,31,33,36,38,40(42)-nonadecaene is sourced from PubChem (CID 174126817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).