2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene

C47H26IN3O2 — CID 163667162

About 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene

2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene (PubChem CID 163667162) has the molecular formula C47H26IN3O2 and a molecular weight of 791.65 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene
• PubChem CID: 163667162
• Molecular Formula: C47H26IN3O2
• Molecular Weight: 791.65 g/mol
• Exact Mass: 791.11
• IUPAC Name: 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene
• SMILES: c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3C1=NC(c2ccc3oc4ccccc4c3c2)=NC(c2cccc3c2oc2ccccc23)=I1
• InChI: InChI=1S/C47H26IN3O2/c1-2-13-30-27(10-1)22-24-34-33-16-7-11-28-12-8-19-38(42(28)33)51(43(30)34)47-48-45(36-18-9-17-35-31-14-3-6-21-40(31)53-44(35)36)49-46(50-47)29-23-25-41-37(26-29)32-15-4-5-20-39(32)52-41/h1-26H
• InChIKey: IZLQYDZTEPEHEW-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 54.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.65
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene?

The IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene (CID 163667162) is 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene.

What is the SMILES notation for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene?

The canonical SMILES for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene is c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3C1=NC(c2ccc3oc4ccccc4c3c2)=NC(c2cccc3c2oc2ccccc23)=I1.

What is the InChIKey of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene?

The InChIKey is IZLQYDZTEPEHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26IN3O2/c1-2-13-30-27(10-1)22-24-34-33-16-7-11-28-12-8-19-38(42(28)33)51(43(30)34)47-48-45(36-18-9-17-35-31-14-3-6-21-40(31)53-44(35)36)49-46(50-47)29-23-25-41-37(26-29)32-15-4-5-20-39(32)52-41/h1-26H.

What are the key properties of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene?

2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene has a molecular weight of 791.65 g/mol, XLogP of 12.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1λ3-ioda-3,5-diazacyclohexa-2,4,6-triene is sourced from PubChem (CID 163667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).