5-pyren-1-yl-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

C35H20N2 — CID 58038275

About 5-pyren-1-yl-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-pyren-1-yl-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 58038275) has the molecular formula C35H20N2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-pyren-1-yl-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-pyren-1-yl-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: 58038275
• Molecular Formula: C35H20N2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.16
• IUPAC Name: 5-pyren-1-yl-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: c1cc2ccc3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)c4ccc(c1)c2c34
• InChI: InChI=1S/C35H20N2/c1-3-10-31-26(8-1)29-20-24(16-19-28(29)35-36-30-9-2-4-11-32(30)37(31)35)25-17-14-23-13-12-21-6-5-7-22-15-18-27(25)34(23)33(21)22/h1-20H
• InChIKey: NUEZCLGZWWEIBJ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	9.36
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 5-pyren-1-yl-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-pyren-1-yl-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 58038275) is 5-pyren-1-yl-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-pyren-1-yl-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-pyren-1-yl-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 c1cc2ccc3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)c4ccc(c1)c2c34.

What is the InChIKey of 5-pyren-1-yl-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 NUEZCLGZWWEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2/c1-3-10-31-26(8-1)29-20-24(16-19-28(29)35-36-30-9-2-4-11-32(30)37(31)35)25-17-14-23-13-12-21-6-5-7-22-15-18-27(25)34(23)33(21)22/h1-20H.

What are the key properties of 5-pyren-1-yl-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-pyren-1-yl-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 468.56 g/mol, XLogP of 9.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyren-1-yl-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 58038275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).