copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline

C81H75CuN7O8 — CID 58954219

IUPACcopper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1.[Cu].c1cc2nc(c1)-c1ccc(cn1)CCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCc1ccc-2nc1
InChIInChI=1S/C45H35N5O2.C36H40N2O6.Cu/c1-6-42-40-22-8-30(28-46-40)4-2-26-51-36-18-12-32(13-19-36)38-24-16-34-10-11-35-17-25-39(50-45(35)44(34)49-38)33-14-20-37(21-15-33)52-27-3-5-31-9-23-41(47-29-31)43(7-1)48-42;1-27-3-12-32(13-4-27)43-25-23-41-21-19-39-17-18-40-20-22-42-24-26-44-33-14-9-29(10-15-33)34-16-11-31-8-7-30-6-5-28(2)37-35(30)36(31)38-34;/h1,6-25,28-29H,2-5,26-27H2;3-16H,17-26H2,1-2H3;
InChIKeyFILAQCJVDDINQS-UHFFFAOYSA-N
MW1338.08 g/mol
LogP16.56
Rot. Bonds18

About copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline

copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline (PubChem CID 58954219) has the molecular formula C81H75CuN7O8 and a molecular weight of 1338.08 g/mol. Its IUPAC name is copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Namecopper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline
PubChem CID58954219
Molecular FormulaC81H75CuN7O8
Molecular Weight1338.08 g/mol
Exact Mass1336.50
IUPAC Namecopper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1.[Cu].c1cc2nc(c1)-c1ccc(cn1)CCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCc1ccc-2nc1
InChIInChI=1S/C45H35N5O2.C36H40N2O6.Cu/c1-6-42-40-22-8-30(28-46-40)4-2-26-51-36-18-12-32(13-19-36)38-24-16-34-10-11-35-17-25-39(50-45(35)44(34)49-38)33-14-20-37(21-15-33)52-27-3-5-31-9-23-41(47-29-31)43(7-1)48-42;1-27-3-12-32(13-4-27)43-25-23-41-21-19-39-17-18-40-20-22-42-24-26-44-33-14-9-29(10-15-33)34-16-11-31-8-7-30-6-5-28(2)37-35(30)36(31)38-34;/h1,6-25,28-29H,2-5,26-27H2;3-16H,17-26H2,1-2H3;
InChIKeyFILAQCJVDDINQS-UHFFFAOYSA-N
XLogP16.56
TPSA164.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.08
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline with MolForge

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Related Compounds

N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5289251
7-Butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
CID 71539377
1-Methyl-7-[4-(1-methylpyrido[3,4-b]indol-9-yl)butoxy]-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145952086
1-Methyl-9-(3-phenylpropyl)-7-(6-pyrido[3,4-b]indol-9-ylhexoxy)pyrido[3,4-b]indole;hydrochloride
CID 145953514
7-Methoxy-1-methyl-9-[4-[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-7-yl]oxybutyl]pyrido[3,4-b]indole;hydrochloride
CID 145954148
9-Butyl-7-[6-(9-butylpyrido[3,4-b]indol-7-yl)oxyhexoxy]-1-methylpyrido[3,4-b]indole
CID 145956120
1-Methyl-9-(3-phenylpropyl)-7-(4-pyrido[3,4-b]indol-9-ylbutoxy)pyrido[3,4-b]indole;hydrochloride
CID 145960233
1-Methyl-9-(3-phenylpropyl)-7-[4-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)butoxy]pyrido[3,4-b]indole;hydrochloride
CID 145972692
7-[4-[1-(4-Methoxyphenyl)pyrido[3,4-b]indol-9-yl]butoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145972706
7-Butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539378
1-Methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole
CID 71539422
1-Methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole
CID 71539470

Frequently Asked Questions

What is the IUPAC name of copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline (CID 58954219) is copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline is Cc1ccc(OCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1.[Cu].c1cc2nc(c1)-c1ccc(cn1)CCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCc1ccc-2nc1.
What is the InChIKey of copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The InChIKey is FILAQCJVDDINQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5O2.C36H40N2O6.Cu/c1-6-42-40-22-8-30(28-46-40)4-2-26-51-36-18-12-32(13-19-36)38-24-16-34-10-11-35-17-25-39(50-45(35)44(34)49-38)33-14-20-37(21-15-33)52-27-3-5-31-9-23-41(47-29-31)43(7-1)48-42;1-27-3-12-32(13-4-27)43-25-23-41-21-19-39-17-18-40-20-22-42-24-26-44-33-14-9-29(10-15-33)34-16-11-31-8-7-30-6-5-28(2)37-35(30)36(31)38-34;/h1,6-25,28-29H,2-5,26-27H2;3-16H,17-26H2,1-2H3;.
What are the key properties of copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline has a molecular weight of 1338.08 g/mol, XLogP of 16.56, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58954219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).