9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene

C45H29N3 — CID 162483753

About 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene

9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene (PubChem CID 162483753) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene
• PubChem CID: 162483753
• Molecular Formula: C45H29N3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.24
• IUPAC Name: 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)c4c5ccc6c(c7ccccc7n6-c6ccccc6)c5c5ccccc5n34)cc2)cc1
• InChI: InChI=1S/C45H29N3/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)45-46-43(32-16-6-2-7-17-32)44-37-28-29-40-42(41(37)35-20-10-13-23-39(35)48(44)45)36-21-11-12-22-38(36)47(40)34-18-8-3-9-19-34/h1-29H
• InChIKey: WSKJNQWGIRPBSD-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene?

The IUPAC name of 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene (CID 162483753) is 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene.

What is the SMILES notation for 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene?

The canonical SMILES for 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)c4c5ccc6c(c7ccccc7n6-c6ccccc6)c5c5ccccc5n34)cc2)cc1.

What is the InChIKey of 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene?

The InChIKey is WSKJNQWGIRPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)45-46-43(32-16-6-2-7-17-32)44-37-28-29-40-42(41(37)35-20-10-13-23-39(35)48(44)45)36-21-11-12-22-38(36)47(40)34-18-8-3-9-19-34/h1-29H.

What are the key properties of 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene?

9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene has a molecular weight of 611.75 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15-diphenyl-17-(4-phenylphenyl)-9,16,18-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19,21,23-undecaene is sourced from PubChem (CID 162483753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).