4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride

C79H82ClCuN4O15 — CID 139124343

About 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride

4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride (PubChem CID 139124343) has the molecular formula C79H82ClCuN4O15 and a molecular weight of 1426.54 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride.

Molecular Properties

• Compound Name: 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride
• PubChem CID: 139124343
• Molecular Formula: C79H82ClCuN4O15
• Molecular Weight: 1426.54 g/mol
• Exact Mass: 1424.48
• IUPAC Name: 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride
• SMILES: CO.CO.CO.CO.CO.Cc1cc(C(=O)O)ccc1-c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc(C(=O)O)cc6C)cc5)nc4c3n2)cc1.[Cl-].[Cu+].c1cc2ccc1OCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc-2nc4c3n1
• InChI: InChI=1S/C40H28N2O4.C34H34N2O6.5CH4O.ClH.Cu/c1-23-21-31(39(43)44)13-17-33(23)25-3-7-27(8-4-25)35-19-15-29-11-12-30-16-20-36(42-38(30)37(29)41-35)28-9-5-26(6-10-28)34-18-14-32(40(45)46)22-24(34)2;1-2-28-8-14-32-26-5-11-30(12-6-26)42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-29-9-3-25(4-10-29)31-13-7-27(1)33(35-31)34(28)36-32;5*1-2;;/h3-22H,1-2H3,(H,43,44)(H,45,46);1-14H,15-24H2;5*2H,1H3;1H;/q;;;;;;;;+1/p-1
• InChIKey: JRWWGNFZKXKQOW-UHFFFAOYSA-M
• XLogP: 10.46
• TPSA: 282.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1426.54
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride?

The IUPAC name of 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride (CID 139124343) is 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride.

What is the SMILES notation for 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride?

The canonical SMILES for 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride is CO.CO.CO.CO.CO.Cc1cc(C(=O)O)ccc1-c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc(C(=O)O)cc6C)cc5)nc4c3n2)cc1.[Cl-].[Cu+].c1cc2ccc1OCCOCCOCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc-2nc4c3n1.

What is the InChIKey of 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride?

The InChIKey is JRWWGNFZKXKQOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H28N2O4.C34H34N2O6.5CH4O.ClH.Cu/c1-23-21-31(39(43)44)13-17-33(23)25-3-7-27(8-4-25)35-19-15-29-11-12-30-16-20-36(42-38(30)37(29)41-35)28-9-5-26(6-10-28)34-18-14-32(40(45)46)22-24(34)2;1-2-28-8-14-32-26-5-11-30(12-6-26)42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-29-9-3-25(4-10-29)31-13-7-27(1)33(35-31)34(28)36-32;5*1-2;;/h3-22H,1-2H3,(H,43,44)(H,45,46);1-14H,15-24H2;5*2H,1H3;1H;/q;;;;;;;;+1/p-1.

What are the key properties of 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride?

4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride has a molecular weight of 1426.54 g/mol, XLogP of 10.46, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;methanol;chloride is sourced from PubChem (CID 139124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).