11-(3-benzo[a]acridin-5-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

C42H25N3 — CID 164805887

About 11-(3-benzo[a]acridin-5-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-benzo[a]acridin-5-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 164805887) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 11-(3-benzo[a]acridin-5-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-benzo[a]acridin-5-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: 164805887
• Molecular Formula: C42H25N3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.20
• IUPAC Name: 11-(3-benzo[a]acridin-5-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(-c2cc3nc4ccccc4cc3c3ccccc23)c1
• InChI: InChI=1S/C42H25N3/c1-6-17-37-29(10-1)23-36-31-14-3-2-13-30(31)35(25-39(36)43-37)28-12-9-11-26(22-28)27-20-21-33-32-15-4-5-16-34(32)42-44-38-18-7-8-19-40(38)45(42)41(33)24-27/h1-25H
• InChIKey: ZOWQGIPFWQCWBN-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 11-(3-benzo[a]acridin-5-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-benzo[a]acridin-5-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 164805887) is 11-(3-benzo[a]acridin-5-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-benzo[a]acridin-5-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-benzo[a]acridin-5-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(-c2cc3nc4ccccc4cc3c3ccccc23)c1.

What is the InChIKey of 11-(3-benzo[a]acridin-5-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 ZOWQGIPFWQCWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-6-17-37-29(10-1)23-36-31-14-3-2-13-30(31)35(25-39(36)43-37)28-12-9-11-26(22-28)27-20-21-33-32-15-4-5-16-34(32)42-44-38-18-7-8-19-40(38)45(42)41(33)24-27/h1-25H.

What are the key properties of 11-(3-benzo[a]acridin-5-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-benzo[a]acridin-5-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 571.68 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-benzo[a]acridin-5-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 164805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).