11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

C29H29NO2 — CID 162651031

IUPAC11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c23)O1
InChIInChI=1S/C29H29NO2/c1-28(2,3)21-11-12-25-23(16-21)24-15-20(18-31)27-22(13-14-29(4,5)32-27)26(24)30(25)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3
InChIKeyMXYFKQFVDFWADW-UHFFFAOYSA-N
MW423.56 g/mol
LogP7.14
Rot. Bonds3

About 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (PubChem CID 162651031) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
PubChem CID162651031
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c23)O1
InChIInChI=1S/C29H29NO2/c1-28(2,3)21-11-12-25-23(16-21)24-15-20(18-31)27-22(13-14-29(4,5)32-27)26(24)30(25)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3
InChIKeyMXYFKQFVDFWADW-UHFFFAOYSA-N
XLogP7.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.14
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 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The IUPAC name of 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (CID 162651031) is 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.
What is the SMILES notation for 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The canonical SMILES for 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is CC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c23)O1.
What is the InChIKey of 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The InChIKey is MXYFKQFVDFWADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-28(2,3)21-11-12-25-23(16-21)24-15-20(18-31)27-22(13-14-29(4,5)32-27)26(24)30(25)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3.
What are the key properties of 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde has a molecular weight of 423.56 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-tert-butyl-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is sourced from PubChem (CID 162651031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).