1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene

C42H44B4Cl2N8O2 — CID 139052672

About 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene

1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene (PubChem CID 139052672) has the molecular formula C42H44B4Cl2N8O2 and a molecular weight of 807.02 g/mol. Its IUPAC name is 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene.

Molecular Properties

• Compound Name: 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene
• PubChem CID: 139052672
• Molecular Formula: C42H44B4Cl2N8O2
• Molecular Weight: 807.02 g/mol
• Exact Mass: 806.33
• IUPAC Name: 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene
• SMILES: ClCCCl.Cn1cc[n+]2c1[B@@-]1(c3ccccc3)O[B@-]3(c4ccccc4)c4n(C)cc[n+]4[B@-](c4ccccc4)(O[B@-]2(c2ccccc2)c2n(C)cc[n+]21)c1n(C)cc[n+]13
• InChI: InChI=1S/C40H40B4N8O2.C2H4Cl2/c1-45-25-29-49-37(45)41(33-17-9-5-10-18-33)50-30-26-46(2)38(50)42(49,34-19-11-6-12-20-34)54-44(36-23-15-8-16-24-36)40-48(4)27-31-51(40)43(53-41,35-21-13-7-14-22-35)39-47(3)28-32-52(39)44;3-1-2-4/h5-32H,1-4H3;1-2H2/t41-,42-,43-,44-;/m1./s1
• InChIKey: GYEJOEHZGQUVTO-DOEKYAALSA-N
• XLogP: -1.55
• TPSA: 53.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.02
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene?

The IUPAC name of 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene (CID 139052672) is 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene.

What is the SMILES notation for 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene?

The canonical SMILES for 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene is ClCCCl.Cn1cc[n+]2c1[B@@-]1(c3ccccc3)O[B@-]3(c4ccccc4)c4n(C)cc[n+]4[B@-](c4ccccc4)(O[B@-]2(c2ccccc2)c2n(C)cc[n+]21)c1n(C)cc[n+]13.

What is the InChIKey of 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene?

The InChIKey is GYEJOEHZGQUVTO-DOEKYAALSA-N. The full InChI is InChI=1S/C40H40B4N8O2.C2H4Cl2/c1-45-25-29-49-37(45)41(33-17-9-5-10-18-33)50-30-26-46(2)38(50)42(49,34-19-11-6-12-20-34)54-44(36-23-15-8-16-24-36)40-48(4)27-31-51(40)43(53-41,35-21-13-7-14-22-35)39-47(3)28-32-52(39)44;3-1-2-4/h5-32H,1-4H3;1-2H2/t41-,42-,43-,44-;/m1./s1.

What are the key properties of 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene?

1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene has a molecular weight of 807.02 g/mol, XLogP of -1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene is sourced from PubChem (CID 139052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).