18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

C42H26IN5 — CID 144868789

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (PubChem CID 144868789) has the molecular formula C42H26IN5 and a molecular weight of 727.61 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
• PubChem CID: 144868789
• Molecular Formula: C42H26IN5
• Molecular Weight: 727.61 g/mol
• Exact Mass: 727.12
• IUPAC Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
• SMILES: C1=CC(n2ccc3c4ccc5cccc6c5c4c(cc32)n6-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)=CI=C1
• InChI: InChI=1S/C42H26IN5/c1-3-9-28(10-4-1)40-44-41(29-11-5-2-6-12-29)46-42(45-40)30-16-19-31(20-17-30)48-35-15-7-13-27-18-21-34-33-22-24-47(32-14-8-23-43-26-32)36(33)25-37(48)39(34)38(27)35/h1-26H
• InChIKey: OBASZIIGLMUAKM-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.61
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?

The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (CID 144868789) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is C1=CC(n2ccc3c4ccc5cccc6c5c4c(cc32)n6-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)=CI=C1.

What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?

The InChIKey is OBASZIIGLMUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26IN5/c1-3-9-28(10-4-1)40-44-41(29-11-5-2-6-12-29)46-42(45-40)30-16-19-31(20-17-30)48-35-15-7-13-27-18-21-34-33-22-24-47(32-14-8-23-43-26-32)36(33)25-37(48)39(34)38(27)35/h1-26H.

What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene has a molecular weight of 727.61 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 144868789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).