copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene

C148H156Cu3N12O16 — CID 58954196

About copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene

copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene (PubChem CID 58954196) has the molecular formula C148H156Cu3N12O16 and a molecular weight of 2549.58 g/mol. Its IUPAC name is copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene.

Molecular Properties

• Compound Name: copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene
• PubChem CID: 58954196
• Molecular Formula: C148H156Cu3N12O16
• Molecular Weight: 2549.58 g/mol
• Exact Mass: 2545.97
• IUPAC Name: copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene
• SMILES: [Cu].[Cu].[Cu].c1cc2ccc1OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)CCCCCCc1ccc3ccc4ccc(nc4c3n1)CCCCCCc1ccc3ccc4ccc-2nc4c3n1.c1nc2c3ccc4ccc(nc42)CCCCCCc2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)OCCOCCOCCOCCOCCOCCOCCOc2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)CCCCCCc1c3
• InChI: InChI=1S/2C74H78N6O8.3Cu/c1-3-7-11-63-31-21-57-15-17-59-27-37-67(79-73(59)71(57)77-63)53-23-33-65(34-24-53)87-51-49-85-47-45-83-43-41-81-39-40-82-42-44-84-46-48-86-50-52-88-66-35-25-54(26-36-66)68-38-28-60-18-16-58-22-32-64(78-72(58)74(60)80-68)12-8-4-2-6-10-62-30-20-56-14-13-55-19-29-61(9-5-1)75-69(55)70(56)76-62;1-2-6-11-63-29-20-57-13-15-59-26-35-67(79-73(59)71(57)77-63)54-22-31-65(32-23-54)87-49-47-85-45-43-83-41-39-81-37-38-82-40-42-84-44-46-86-48-50-88-66-33-24-55(25-34-66)68-36-27-60-16-14-58-21-30-64(78-72(58)74(60)80-68)12-8-4-3-7-10-62-28-19-56-17-18-61-51-53(9-5-1)52-75-69(61)70(56)76-62;;;/h13-38H,1-12,39-52H2;13-36,51-52H,1-12,37-50H2
• InChIKey: ZRCZQRSFLSZANR-UHFFFAOYSA-N
• XLogP: 29.74
• TPSA: 302.36 Ų
• H-Bond Acceptors: 28
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2549.58
LogP ≤ 5	29.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene?

The IUPAC name of copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene (CID 58954196) is copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene.

What is the SMILES notation for copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene?

The canonical SMILES for copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene is [Cu].[Cu].[Cu].c1cc2ccc1OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)CCCCCCc1ccc3ccc4ccc(nc4c3n1)CCCCCCc1ccc3ccc4ccc-2nc4c3n1.c1nc2c3ccc4ccc(nc42)CCCCCCc2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)OCCOCCOCCOCCOCCOCCOCCOc2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)CCCCCCc1c3.

What is the InChIKey of copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene?

The InChIKey is ZRCZQRSFLSZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C74H78N6O8.3Cu/c1-3-7-11-63-31-21-57-15-17-59-27-37-67(79-73(59)71(57)77-63)53-23-33-65(34-24-53)87-51-49-85-47-45-83-43-41-81-39-40-82-42-44-84-46-48-86-50-52-88-66-35-25-54(26-36-66)68-38-28-60-18-16-58-22-32-64(78-72(58)74(60)80-68)12-8-4-2-6-10-62-30-20-56-14-13-55-19-29-61(9-5-1)75-69(55)70(56)76-62;1-2-6-11-63-29-20-57-13-15-59-26-35-67(79-73(59)71(57)77-63)54-22-31-65(32-23-54)87-49-47-85-45-43-83-41-39-81-37-38-82-40-42-84-44-46-86-48-50-88-66-33-24-55(25-34-66)68-36-27-60-16-14-58-21-30-64(78-72(58)74(60)80-68)12-8-4-3-7-10-62-28-19-56-17-18-61-51-53(9-5-1)52-75-69(61)70(56)76-62;;;/h13-38H,1-12,39-52H2;13-36,51-52H,1-12,37-50H2;;;.

What are the key properties of copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene?

copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene has a molecular weight of 2549.58 g/mol, XLogP of 29.74, 0 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene is sourced from PubChem (CID 58954196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).