4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene

C48H27N — CID 146180248

About 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene

4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene (PubChem CID 146180248) has the molecular formula C48H27N and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene.

Molecular Properties

• Compound Name: 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene
• PubChem CID: 146180248
• Molecular Formula: C48H27N
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.21
• IUPAC Name: 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c4ccccc4c4ccc5c6ccccc6n6c2c3c4c56)c1
• InChI: InChI=1S/C48H27N/c1-2-14-34-32(12-1)33-13-3-6-17-37(33)43-27-29(20-21-38(34)43)28-10-9-11-30(26-28)31-22-23-40-35-15-4-5-16-36(35)41-24-25-42-39-18-7-8-19-44(39)49-47(31)45(40)46(41)48(42)49/h1-27H
• InChIKey: CXYAGOUOMIVLBY-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene?

The IUPAC name of 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene (CID 146180248) is 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene.

What is the SMILES notation for 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene?

The canonical SMILES for 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c4ccccc4c4ccc5c6ccccc6n6c2c3c4c56)c1.

What is the InChIKey of 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene?

The InChIKey is CXYAGOUOMIVLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N/c1-2-14-34-32(12-1)33-13-3-6-17-37(33)43-27-29(20-21-38(34)43)28-10-9-11-30(26-28)31-22-23-40-35-15-4-5-16-36(35)41-24-25-42-39-18-7-8-19-44(39)49-47(31)45(40)46(41)48(42)49/h1-27H.

What are the key properties of 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene?

4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene has a molecular weight of 617.75 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-triphenylen-2-ylphenyl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18,20,22-dodecaene is sourced from PubChem (CID 146180248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).