12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C36H25N — CID 139567117

About 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567117) has the molecular formula C36H25N and a molecular weight of 471.60 g/mol. Its IUPAC name is 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567117
• Molecular Formula: C36H25N
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.20
• IUPAC Name: 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4cc4ccccc34)c21
• InChI: InChI=1S/C36H25N/c1-36(2)29-18-10-9-17-28(29)35-34(36)33(32-25-14-6-3-11-22(25)19-20-30(32)37-35)31-26-15-7-4-12-23(26)21-24-13-5-8-16-27(24)31/h3-21H,1-2H3
• InChIKey: PPSSRMXSWOEBRY-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	9.67
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 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567117) is 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4cc4ccccc34)c21.

What is the InChIKey of 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is PPSSRMXSWOEBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N/c1-36(2)29-18-10-9-17-28(29)35-34(36)33(32-25-14-6-3-11-22(25)19-20-30(32)37-35)31-26-15-7-4-12-23(26)21-24-13-5-8-16-27(24)31/h3-21H,1-2H3.

What are the key properties of 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 471.60 g/mol, XLogP of 9.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-anthracen-9-yl-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).