8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene

C54H47BN2S2 — CID 174132818

About 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene

8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene (PubChem CID 174132818) has the molecular formula C54H47BN2S2 and a molecular weight of 798.93 g/mol. Its IUPAC name is 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene.

Molecular Properties

• Compound Name: 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene
• PubChem CID: 174132818
• Molecular Formula: C54H47BN2S2
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.33
• IUPAC Name: 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)sc1c3c2cccc3c2n1B1c2c(cc4ccccc4c2-3)-n2c3c1cccc3c1sc3cc4c(cc3c12)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C54H47BN2S2/c1-51(2)19-21-53(5,6)37-26-41-33(24-35(37)51)44-31-16-11-15-30-43-29-14-10-9-13-28(29)23-40-45(43)55(57(46(30)31)50(44)59-41)39-18-12-17-32-47(39)56(40)48-34-25-36-38(27-42(34)58-49(32)48)54(7,8)22-20-52(36,3)4/h9-18,23-27H,19-22H2,1-8H3
• InChIKey: WLWXCULEQGOAFX-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	14.12
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 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene?

The IUPAC name of 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene (CID 174132818) is 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene.

What is the SMILES notation for 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene?

The canonical SMILES for 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)sc1c3c2cccc3c2n1B1c2c(cc4ccccc4c2-3)-n2c3c1cccc3c1sc3cc4c(cc3c12)C(C)(C)CCC4(C)C.

What is the InChIKey of 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene?

The InChIKey is WLWXCULEQGOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2S2/c1-51(2)19-21-53(5,6)37-26-41-33(24-35(37)51)44-31-16-11-15-30-43-29-14-10-9-13-28(29)23-40-45(43)55(57(46(30)31)50(44)59-41)39-18-12-17-32-47(39)56(40)48-34-25-36-38(27-42(34)58-49(32)48)54(7,8)22-20-52(36,3)4/h9-18,23-27H,19-22H2,1-8H3.

What are the key properties of 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene?

8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene has a molecular weight of 798.93 g/mol, XLogP of 14.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,11,11,35,35,38,38-octamethyl-4,42-dithia-2,30-diaza-1-boratetradecacyclo[27.19.1.12,16.130,44.03,15.05,14.07,12.021,49.022,27.031,43.032,41.034,39.020,51.048,50]henpentaconta-3(15),5,7(12),13,16(51),17,19,21(49),22,24,26,28,31(43),32,34(39),40,44,46,48(50)-nonadecaene is sourced from PubChem (CID 174132818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).