8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

C29H28FNO2 — CID 162652258

IUPAC8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c23)O1
InChIInChI=1S/C29H28FNO2/c1-28(2,3)20-9-10-25-23(15-20)24-14-19(17-32)27-22(11-12-29(4,5)33-27)26(24)31(25)16-18-7-6-8-21(30)13-18/h6-15,17H,16H2,1-5H3
InChIKeyRUWJYHQOFRCORQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP7.28
Rot. Bonds3

About 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (PubChem CID 162652258) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
PubChem CID162652258
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c23)O1
InChIInChI=1S/C29H28FNO2/c1-28(2,3)20-9-10-25-23(15-20)24-14-19(17-32)27-22(11-12-29(4,5)33-27)26(24)31(25)16-18-7-6-8-21(30)13-18/h6-15,17H,16H2,1-5H3
InChIKeyRUWJYHQOFRCORQ-UHFFFAOYSA-N
XLogP7.28
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (CID 162652258) is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.
What is the SMILES notation for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The canonical SMILES for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is CC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4cccc(F)c4)c23)O1.
What is the InChIKey of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The InChIKey is RUWJYHQOFRCORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-28(2,3)20-9-10-25-23(15-20)24-14-19(17-32)27-22(11-12-29(4,5)33-27)26(24)31(25)16-18-7-6-8-21(30)13-18/h6-15,17H,16H2,1-5H3.
What are the key properties of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde has a molecular weight of 441.55 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is sourced from PubChem (CID 162652258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).