16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene

C35H22N2 — CID 102335140

About 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene

16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene (PubChem CID 102335140) has the molecular formula C35H22N2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene
• PubChem CID: 102335140
• Molecular Formula: C35H22N2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.18
• IUPAC Name: 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2c(-c3ccccc3)n3c(nc4c5ccccc5c5ccccc5c43)c3ccccc23)cc1
• InChI: InChI=1S/C35H22N2/c1-3-13-23(14-4-1)31-27-19-9-12-22-30(27)35-36-32-28-20-10-7-17-25(28)26-18-8-11-21-29(26)34(32)37(35)33(31)24-15-5-2-6-16-24/h1-22H
• InChIKey: WKXQGCCBKOEQJT-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	9.28
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 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene?

The IUPAC name of 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene (CID 102335140) is 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene.

What is the SMILES notation for 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene?

The canonical SMILES for 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene is c1ccc(-c2c(-c3ccccc3)n3c(nc4c5ccccc5c5ccccc5c43)c3ccccc23)cc1.

What is the InChIKey of 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene?

The InChIKey is WKXQGCCBKOEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2/c1-3-13-23(14-4-1)31-27-19-9-12-22-30(27)35-36-32-28-20-10-7-17-25(28)26-18-8-11-21-29(26)34(32)37(35)33(31)24-15-5-2-6-16-24/h1-22H.

What are the key properties of 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene?

16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene has a molecular weight of 470.58 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-diphenyl-15,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene is sourced from PubChem (CID 102335140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).