11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one

C34H23NO2 — CID 118248343

About 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one

11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one (PubChem CID 118248343) has the molecular formula C34H23NO2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one.

Molecular Properties

• Compound Name: 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one
• PubChem CID: 118248343
• Molecular Formula: C34H23NO2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.17
• IUPAC Name: 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one
• SMILES: CC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4ccc5c6ccccc6c(=O)oc5c43)ccc21
• InChI: InChI=1S/C34H23NO2/c1-34(2)28-13-7-5-10-22(28)27-19-20(15-18-29(27)34)35-30-14-8-6-11-23(30)24-16-17-25-21-9-3-4-12-26(21)33(36)37-32(25)31(24)35/h3-19H,1-2H3
• InChIKey: WCAQXUILGOOUEA-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 35.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one?

The IUPAC name of 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one (CID 118248343) is 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one.

What is the SMILES notation for 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one?

The canonical SMILES for 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one is CC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4ccc5c6ccccc6c(=O)oc5c43)ccc21.

What is the InChIKey of 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one?

The InChIKey is WCAQXUILGOOUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO2/c1-34(2)28-13-7-5-10-22(28)27-19-20(15-18-29(27)34)35-30-14-8-6-11-23(30)24-16-17-25-21-9-3-4-12-26(21)33(36)37-32(25)31(24)35/h3-19H,1-2H3.

What are the key properties of 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one?

11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one has a molecular weight of 477.56 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9,9-dimethylfluoren-3-yl)isochromeno[3,4-a]carbazol-13-one is sourced from PubChem (CID 118248343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).