8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde

C30H31NO2 — CID 162645087

IUPAC8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(C=O)c4c(c32)C=CC(C)(C)O4)c1
InChIInChI=1S/C30H31NO2/c1-19-8-7-9-20(14-19)17-31-26-11-10-22(29(2,3)4)16-24(26)25-15-21(18-32)28-23(27(25)31)12-13-30(5,6)33-28/h7-16,18H,17H2,1-6H3
InChIKeyLPERGJRRBNJIEO-UHFFFAOYSA-N
MW437.58 g/mol
LogP7.45
Rot. Bonds3

About 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde

8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde (PubChem CID 162645087) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde
PubChem CID162645087
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(C=O)c4c(c32)C=CC(C)(C)O4)c1
InChIInChI=1S/C30H31NO2/c1-19-8-7-9-20(14-19)17-31-26-11-10-22(29(2,3)4)16-24(26)25-15-21(18-32)28-23(27(25)31)12-13-30(5,6)33-28/h7-16,18H,17H2,1-6H3
InChIKeyLPERGJRRBNJIEO-UHFFFAOYSA-N
XLogP7.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.45
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-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde?
The IUPAC name of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde (CID 162645087) is 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde.
What is the SMILES notation for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde?
The canonical SMILES for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde is Cc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(C=O)c4c(c32)C=CC(C)(C)O4)c1.
What is the InChIKey of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde?
The InChIKey is LPERGJRRBNJIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-19-8-7-9-20(14-19)17-31-26-11-10-22(29(2,3)4)16-24(26)25-15-21(18-32)28-23(27(25)31)12-13-30(5,6)33-28/h7-16,18H,17H2,1-6H3.
What are the key properties of 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde?
8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde has a molecular weight of 437.58 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]pyrano[3,2-a]carbazole-5-carbaldehyde is sourced from PubChem (CID 162645087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).