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

C29H31NO — CID 162672732

IUPAC11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H31NO/c1-19-16-24-23-17-21(28(2,3)4)12-13-25(23)30(18-20-10-8-7-9-11-20)26(24)22-14-15-29(5,6)31-27(19)22/h7-17H,18H2,1-6H3
InChIKeyVHWCZQNZTSXSAO-UHFFFAOYSA-N
MW409.57 g/mol
LogP7.63
Rot. Bonds2

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

11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole (PubChem CID 162672732) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole.

Molecular Properties

Compound Name11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole
PubChem CID162672732
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole
SMILESCc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3)c2c2c1OC(C)(C)C=C2
InChIInChI=1S/C29H31NO/c1-19-16-24-23-17-21(28(2,3)4)12-13-25(23)30(18-20-10-8-7-9-11-20)26(24)22-14-15-29(5,6)31-27(19)22/h7-17H,18H2,1-6H3
InChIKeyVHWCZQNZTSXSAO-UHFFFAOYSA-N
XLogP7.63
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole?
The IUPAC name of 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole (CID 162672732) is 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole.
What is the SMILES notation for 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole?
The canonical SMILES for 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole is Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3)c2c2c1OC(C)(C)C=C2.
What is the InChIKey of 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole?
The InChIKey is VHWCZQNZTSXSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-19-16-24-23-17-21(28(2,3)4)12-13-25(23)30(18-20-10-8-7-9-11-20)26(24)22-14-15-29(5,6)31-27(19)22/h7-17H,18H2,1-6H3.
What are the key properties of 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole?
11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole has a molecular weight of 409.57 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-tert-butyl-3,3,5-trimethylpyrano[3,2-a]carbazole is sourced from PubChem (CID 162672732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).