1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride

C73H42FI2N3O6 — CID 164976211

About 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride

1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride (PubChem CID 164976211) has the molecular formula C73H42FI2N3O6 and a molecular weight of 1329.96 g/mol. Its IUPAC name is 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride.

Molecular Properties

• Compound Name: 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride
• PubChem CID: 164976211
• Molecular Formula: C73H42FI2N3O6
• Molecular Weight: 1329.96 g/mol
• Exact Mass: 1329.11
• IUPAC Name: 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride
• SMILES: Cc1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.F.Ic1ccccc1I.O=c1c2ccccc2n2c3ccc(-c4ccccc4-c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)cc3c(=O)c3cccc1c32
• InChI: InChI=1S/C46H24N2O4.C21H13NO2.C6H4I2.FH/c49-43-29-11-3-5-17-37(29)47-39-21-19-25(23-35(39)45(51)33-15-7-13-31(43)41(33)47)27-9-1-2-10-28(27)26-20-22-40-36(24-26)46(52)34-16-8-14-32-42(34)48(40)38-18-6-4-12-30(38)44(32)50;1-12-9-10-18-16(11-12)21(24)15-7-4-6-14-19(15)22(18)17-8-3-2-5-13(17)20(14)23;7-5-3-1-2-4-6(5)8;/h1-24H;2-11H,1H3;1-4H;1H
• InChIKey: DUWVSPBWGDKREJ-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 115.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.96
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride?

The IUPAC name of 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride (CID 164976211) is 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride.

What is the SMILES notation for 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride?

The canonical SMILES for 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride is Cc1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.F.Ic1ccccc1I.O=c1c2ccccc2n2c3ccc(-c4ccccc4-c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)cc3c(=O)c3cccc1c32.

What is the InChIKey of 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride?

The InChIKey is DUWVSPBWGDKREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N2O4.C21H13NO2.C6H4I2.FH/c49-43-29-11-3-5-17-37(29)47-39-21-19-25(23-35(39)45(51)33-15-7-13-31(43)41(33)47)27-9-1-2-10-28(27)26-20-22-40-36(24-26)46(52)34-16-8-14-32-42(34)48(40)38-18-6-4-12-30(38)44(32)50;1-12-9-10-18-16(11-12)21(24)15-7-4-6-14-19(15)22(18)17-8-3-2-5-13(17)20(14)23;7-5-3-1-2-4-6(5)8;/h1-24H;2-11H,1H3;1-4H;1H.

What are the key properties of 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride?

1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride has a molecular weight of 1329.96 g/mol, XLogP of 15.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-diiodobenzene;5-[2-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-methyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;hydrofluoride is sourced from PubChem (CID 164976211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).