11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C41H24N2 — CID 88859471

About 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 88859471) has the molecular formula C41H24N2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 88859471
• Molecular Formula: C41H24N2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.19
• IUPAC Name: 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: c1cc(-c2ccc3c4ccccc4c4nc5ccccc5n4c3c2)cc(-c2cc3cccc4ccc5cccc2c5c43)c1
• InChI: InChI=1S/C41H24N2/c1-2-14-34-31(13-1)32-21-20-28(24-38(32)43-37-17-4-3-16-36(37)42-41(34)43)27-10-6-11-29(22-27)35-23-30-12-5-8-25-18-19-26-9-7-15-33(35)40(26)39(25)30/h1-24H
• InChIKey: GPAKLIDVIHWJNA-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	11.03
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 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 88859471) is 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is c1cc(-c2ccc3c4ccccc4c4nc5ccccc5n4c3c2)cc(-c2cc3cccc4ccc5cccc2c5c43)c1.

What is the InChIKey of 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is GPAKLIDVIHWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2/c1-2-14-34-31(13-1)32-21-20-28(24-38(32)43-37-17-4-3-16-36(37)42-41(34)43)27-10-6-11-29(22-27)35-23-30-12-5-8-25-18-19-26-9-7-15-33(35)40(26)39(25)30/h1-24H.

What are the key properties of 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 544.66 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 88859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).