46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene

C45H25BN2S2 — CID 167382941

About 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene

46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene (PubChem CID 167382941) has the molecular formula C45H25BN2S2 and a molecular weight of 668.66 g/mol. Its IUPAC name is 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene.

Molecular Properties

• Compound Name: 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene
• PubChem CID: 167382941
• Molecular Formula: C45H25BN2S2
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.16
• IUPAC Name: 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene
• SMILES: CC1(C)c2c3c(cc4c5cccc6c7ccccc7n(c24)c65)Sc2cccc4c2B3c2c(cc3c5cccc6c7ccccc7n(c3c21)c65)S4
• InChI: InChI=1S/C45H25BN2S2/c1-45(2)36-39-34(20-28-26-14-7-12-24-22-10-3-5-16-30(22)47(41(24)26)43(28)36)49-32-18-9-19-33-38(32)46(39)40-35(50-33)21-29-27-15-8-13-25-23-11-4-6-17-31(23)48(42(25)27)44(29)37(40)45/h3-21H,1-2H3
• InChIKey: KRVIYQCYWOHLKE-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 8.82 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	10.07
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 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene?

The IUPAC name of 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene (CID 167382941) is 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene.

What is the SMILES notation for 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene?

The canonical SMILES for 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene is CC1(C)c2c3c(cc4c5cccc6c7ccccc7n(c24)c65)Sc2cccc4c2B3c2c(cc3c5cccc6c7ccccc7n(c3c21)c65)S4.

What is the InChIKey of 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene?

The InChIKey is KRVIYQCYWOHLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25BN2S2/c1-45(2)36-39-34(20-28-26-14-7-12-24-22-10-3-5-16-30(22)47(41(24)26)43(28)36)49-32-18-9-19-33-38(32)46(39)40-35(50-33)21-29-27-15-8-13-25-23-11-4-6-17-31(23)48(42(25)27)44(29)37(40)45/h3-21H,1-2H3.

What are the key properties of 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene?

46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene has a molecular weight of 668.66 g/mol, XLogP of 10.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene is sourced from PubChem (CID 167382941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).