7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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

C59H51N5O4 — CID 89018474

About 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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

7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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 (PubChem CID 89018474) has the molecular formula C59H51N5O4 and a molecular weight of 894.09 g/mol. Its IUPAC name is 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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.

Molecular Properties

• Compound Name: 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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
• PubChem CID: 89018474
• Molecular Formula: C59H51N5O4
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.39
• IUPAC Name: 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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
• SMILES: CC(C)C(C(C)C)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C(C)C)C(C)C)C5=O
• InChI: InChI=1S/C59H51N5O4/c1-30(2)54(31(3)4)63-56(65)40-22-19-37-38-20-23-42-52-44(59(68)64(58(42)67)55(32(5)6)33(7)8)29-43(50(53(38)52)39-21-24-41(57(63)66)51(40)49(37)39)35-17-15-34(16-18-35)36-27-47(45-13-9-11-25-60-45)62-48(28-36)46-14-10-12-26-61-46/h9-33,54-55H,1-8H3
• InChIKey: YSBVYVZUHCCJOY-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 113.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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?

The IUPAC name of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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 (CID 89018474) is 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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.

What is the SMILES notation for 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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?

The canonical SMILES for 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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 is CC(C)C(C(C)C)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C(C)C)C(C)C)C5=O.

What is the InChIKey of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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?

The InChIKey is YSBVYVZUHCCJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51N5O4/c1-30(2)54(31(3)4)63-56(65)40-22-19-37-38-20-23-42-52-44(59(68)64(58(42)67)55(32(5)6)33(7)8)29-43(50(53(38)52)39-21-24-41(57(63)66)51(40)49(37)39)35-17-15-34(16-18-35)36-27-47(45-13-9-11-25-60-45)62-48(28-36)46-14-10-12-26-61-46/h9-33,54-55H,1-8H3.

What are the key properties of 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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?

7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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 has a molecular weight of 894.09 g/mol, XLogP of 13.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(2,4-dimethylpentan-3-yl)-11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-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 is sourced from PubChem (CID 89018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).