7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane

C87H52AlN7O7 — CID 158057500

About 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane

7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane (PubChem CID 158057500) has the molecular formula C87H52AlN7O7 and a molecular weight of 1334.40 g/mol. Its IUPAC name is 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane.

Molecular Properties

• Compound Name: 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane
• PubChem CID: 158057500
• Molecular Formula: C87H52AlN7O7
• Molecular Weight: 1334.40 g/mol
• Exact Mass: 1333.37
• IUPAC Name: 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane
• SMILES: O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c64)C(=O)N(c1ccccc1)C5=O.c1ccc(-c2c(-c3ccccc3)c3cccnc3c3ncccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
• InChI: InChI=1S/C36H18N2O4.C24H16N2.3C9H7NO.Al/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19;1-3-9-17(10-4-1)21-19-13-7-15-25-23(19)24-20(14-8-16-26-24)22(21)18-11-5-2-6-12-18;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-18H;1-16H;3*1-6,11H;/q;;;;;+3/p-3
• InChIKey: FKFTVACFHWSAGY-UHFFFAOYSA-K
• XLogP: 19.31
• TPSA: 166.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.40
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane?

The IUPAC name of 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane (CID 158057500) is 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane.

What is the SMILES notation for 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane?

The canonical SMILES for 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c64)C(=O)N(c1ccccc1)C5=O.c1ccc(-c2c(-c3ccccc3)c3cccnc3c3ncccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.

What is the InChIKey of 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane?

The InChIKey is FKFTVACFHWSAGY-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H18N2O4.C24H16N2.3C9H7NO.Al/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19;1-3-9-17(10-4-1)21-19-13-7-15-25-23(19)24-20(14-8-16-26-24)22(21)18-11-5-2-6-12-18;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-18H;1-16H;3*1-6,11H;/q;;;;;+3/p-3.

What are the key properties of 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane?

7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane has a molecular weight of 1334.40 g/mol, XLogP of 19.31, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;5,6-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 158057500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).