3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

C34H23N — CID 58161534

About 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (PubChem CID 58161534) has the molecular formula C34H23N and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

Molecular Properties

• Compound Name: 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
• PubChem CID: 58161534
• Molecular Formula: C34H23N
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.18
• IUPAC Name: 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
• SMILES: Cc1c(C)n(-c2ccc3cc4ccccc4cc3c2)c2c1cc1ccc3cccc4ccc2c1c34
• InChI: InChI=1S/C34H23N/c1-20-21(2)35(29-14-12-26-16-24-6-3-4-7-25(24)17-28(26)18-29)34-30-15-13-23-9-5-8-22-10-11-27(19-31(20)34)33(30)32(22)23/h3-19H,1-2H3
• InChIKey: BKSYOLXYCCZUKC-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The IUPAC name of 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (CID 58161534) is 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

What is the SMILES notation for 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The canonical SMILES for 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is Cc1c(C)n(-c2ccc3cc4ccccc4cc3c2)c2c1cc1ccc3cccc4ccc2c1c34.

What is the InChIKey of 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

The InChIKey is BKSYOLXYCCZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N/c1-20-21(2)35(29-14-12-26-16-24-6-3-4-7-25(24)17-28(26)18-29)34-30-15-13-23-9-5-8-22-10-11-27(19-31(20)34)33(30)32(22)23/h3-19H,1-2H3.

What are the key properties of 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?

3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene has a molecular weight of 445.57 g/mol, XLogP of 9.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is sourced from PubChem (CID 58161534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).