5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C45H26N2 — CID 58037642

About 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 58037642) has the molecular formula C45H26N2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 58037642
• Molecular Formula: C45H26N2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.21
• IUPAC Name: 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1ccc2c(c1)nc1c3ccc(-c4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3c3ccccc3n21
• InChI: InChI=1S/C45H26N2/c1-3-16-41-32(10-1)39-26-30(22-23-38(39)45-46-40-15-2-4-17-42(40)47(41)45)27-18-20-28(21-19-27)31-24-25-37-35-12-6-9-29-8-5-11-34(43(29)35)36-14-7-13-33(31)44(36)37/h1-26H
• InChIKey: HTTJBSCSROABRO-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 58037642) is 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc2c(c1)nc1c3ccc(-c4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3c3ccccc3n21.

What is the InChIKey of 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is HTTJBSCSROABRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2/c1-3-16-41-32(10-1)39-26-30(22-23-38(39)45-46-40-15-2-4-17-42(40)47(41)45)27-18-20-28(21-19-27)31-24-25-37-35-12-6-9-29-8-5-11-34(43(29)35)36-14-7-13-33(31)44(36)37/h1-26H.

What are the key properties of 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 594.72 g/mol, XLogP of 12.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).