18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

C40H26N2 — CID 118183831

About 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (PubChem CID 118183831) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.

Molecular Properties

• Compound Name: 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
• PubChem CID: 118183831
• Molecular Formula: C40H26N2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5c6ccn(-c7ccccc7)c6c6cccc3c6c54)c2)cc1
• InChI: InChI=1S/C40H26N2/c1-4-12-27(13-5-1)29-24-30(28-14-6-2-7-15-28)26-32(25-29)42-36-20-10-18-33-34-22-23-41(31-16-8-3-9-17-31)40(34)35-19-11-21-37(42)39(35)38(33)36/h1-26H
• InChIKey: LKADVUVNIDEGKK-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?

The IUPAC name of 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (CID 118183831) is 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.

What is the SMILES notation for 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?

The canonical SMILES for 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5c6ccn(-c7ccccc7)c6c6cccc3c6c54)c2)cc1.

What is the InChIKey of 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?

The InChIKey is LKADVUVNIDEGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-4-12-27(13-5-1)29-24-30(28-14-6-2-7-15-28)26-32(25-29)42-36-20-10-18-33-34-22-23-41(31-16-8-3-9-17-31)40(34)35-19-11-21-37(42)39(35)38(33)36/h1-26H.

What are the key properties of 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?

18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene has a molecular weight of 534.66 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 118183831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).