19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

C50H56Br4N16O12 — CID 56965973

About 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (PubChem CID 56965973) has the molecular formula C50H56Br4N16O12 and a molecular weight of 1392.71 g/mol. Its IUPAC name is 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.

Molecular Properties

• Compound Name: 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
• PubChem CID: 56965973
• Molecular Formula: C50H56Br4N16O12
• Molecular Weight: 1392.71 g/mol
• Exact Mass: 1388.10
• IUPAC Name: 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
• SMILES: CC12N3Cc4c(OCCBr)ccc(OCCBr)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCBr)ccc(OCCBr)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C
• InChI: InChI=1S/C50H56Br4N16O12/c1-47-49(3)67-23-59-37-35-55(39(59)71)21-57-36-38-61(41(57)73)25-69-45(77)65-19-29-30(34(82-16-12-54)8-7-33(29)81-15-11-53)20-66-46(78)70(50(69,4)48(65,66)2)26-62(38)42(74)58(36)22-56(35)40(72)60(37)24-68(49)44(76)64(47)18-28-27(17-63(47)43(67)75)31(79-13-9-51)5-6-32(28)80-14-10-52/h5-8,35-38H,9-26H2,1-4H3
• InChIKey: IMWXZESUMPWMHX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 225.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The IUPAC name of 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (CID 56965973) is 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.

What is the SMILES notation for 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The canonical SMILES for 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is CC12N3Cc4c(OCCBr)ccc(OCCBr)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCBr)ccc(OCCBr)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.

What is the InChIKey of 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

The InChIKey is IMWXZESUMPWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56Br4N16O12/c1-47-49(3)67-23-59-37-35-55(39(59)71)21-57-36-38-61(41(57)73)25-69-45(77)65-19-29-30(34(82-16-12-54)8-7-33(29)81-15-11-53)20-66-46(78)70(50(69,4)48(65,66)2)26-62(38)42(74)58(36)22-56(35)40(72)60(37)24-68(49)44(76)64(47)18-28-27(17-63(47)43(67)75)31(79-13-9-51)5-6-32(28)80-14-10-52/h5-8,35-38H,9-26H2,1-4H3.

What are the key properties of 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?

19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone has a molecular weight of 1392.71 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 19,22,42,45-tetrakis(2-bromoethoxy)-14,15,49,50-tetramethyl-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is sourced from PubChem (CID 56965973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).