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

C29H30FNO — CID 162655126

IUPAC8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3cccc(F)c3)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H30FNO/c1-18-14-24-23-16-20(28(2,3)4)10-11-25(23)31(17-19-8-7-9-21(30)15-19)26(24)22-12-13-29(5,6)32-27(18)22/h7-16H,17H2,1-6H3
InChIKeyGQFNFSXLQRWGCA-UHFFFAOYSA-N
MW427.56 g/mol
LogP7.77
Rot. Bonds2

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

8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole (PubChem CID 162655126) has the molecular formula C29H30FNO and a molecular weight of 427.56 g/mol. Its IUPAC name is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole.

Molecular Properties

Compound Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
PubChem CID162655126
Molecular FormulaC29H30FNO
Molecular Weight427.56 g/mol
Exact Mass427.23
IUPAC Name8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3cccc(F)c3)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H30FNO/c1-18-14-24-23-16-20(28(2,3)4)10-11-25(23)31(17-19-8-7-9-21(30)15-19)26(24)22-12-13-29(5,6)32-27(18)22/h7-16H,17H2,1-6H3
InChIKeyGQFNFSXLQRWGCA-UHFFFAOYSA-N
XLogP7.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The IUPAC name of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole (CID 162655126) is 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole.
What is the SMILES notation for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The canonical SMILES for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole is Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3cccc(F)c3)c2c2c1OC(C)(C)C=C2.
What is the InChIKey of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The InChIKey is GQFNFSXLQRWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO/c1-18-14-24-23-16-20(28(2,3)4)10-11-25(23)31(17-19-8-7-9-21(30)15-19)26(24)22-12-13-29(5,6)32-27(18)22/h7-16H,17H2,1-6H3.
What are the key properties of 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole has a molecular weight of 427.56 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-11-[(3-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole is sourced from PubChem (CID 162655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).