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

C29H30FNO — CID 162675905

IUPAC8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3F)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H30FNO/c1-18-15-23-22-16-20(28(2,3)4)11-12-25(22)31(17-19-9-7-8-10-24(19)30)26(23)21-13-14-29(5,6)32-27(18)21/h7-16H,17H2,1-6H3
InChIKeyDVKJEDHVPFGWSQ-UHFFFAOYSA-N
MW427.56 g/mol
LogP7.77
Rot. Bonds2

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

8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole (PubChem CID 162675905) has the molecular formula C29H30FNO and a molecular weight of 427.56 g/mol. Its IUPAC name is 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole.

Molecular Properties

Compound Name8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
PubChem CID162675905
Molecular FormulaC29H30FNO
Molecular Weight427.56 g/mol
Exact Mass427.23
IUPAC Name8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3F)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H30FNO/c1-18-15-23-22-16-20(28(2,3)4)11-12-25(22)31(17-19-9-7-8-10-24(19)30)26(23)21-13-14-29(5,6)32-27(18)21/h7-16H,17H2,1-6H3
InChIKeyDVKJEDHVPFGWSQ-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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The IUPAC name of 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole (CID 162675905) is 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole.
What is the SMILES notation for 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The canonical SMILES for 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole is Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3F)c2c2c1OC(C)(C)C=C2.
What is the InChIKey of 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
The InChIKey is DVKJEDHVPFGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO/c1-18-15-23-22-16-20(28(2,3)4)11-12-25(22)31(17-19-9-7-8-10-24(19)30)26(23)21-13-14-29(5,6)32-27(18)21/h7-16H,17H2,1-6H3.
What are the key properties of 8-tert-butyl-11-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole?
8-tert-butyl-11-[(2-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-[(2-fluorophenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole is sourced from PubChem (CID 162675905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).