3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene

C39H42 — CID 157279326

IUPAC3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
SMILESCCCC1=Cc2c(-c3ccccc3)cccc2C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C39H42/c1-8-13-27-21-33-30(25-14-10-9-11-15-25)16-12-17-31(33)37(27)36-24-29(39(5,6)7)23-35-32-22-28(38(2,3)4)19-18-26(32)20-34(35)36/h9-12,14-19,21-24,37H,8,13,20H2,1-7H3
InChIKeyGSXFOCJUIFVYRV-UHFFFAOYSA-N
MW510.77 g/mol
LogP10.85
Rot. Bonds4

About 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene

3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene (PubChem CID 157279326) has the molecular formula C39H42 and a molecular weight of 510.77 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
PubChem CID157279326
Molecular FormulaC39H42
Molecular Weight510.77 g/mol
Exact Mass510.33
IUPAC Name3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
SMILESCCCC1=Cc2c(-c3ccccc3)cccc2C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C39H42/c1-8-13-27-21-33-30(25-14-10-9-11-15-25)16-12-17-31(33)37(27)36-24-29(39(5,6)7)23-35-32-22-28(38(2,3)4)19-18-26(32)20-34(35)36/h9-12,14-19,21-24,37H,8,13,20H2,1-7H3
InChIKeyGSXFOCJUIFVYRV-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene with MolForge

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

Launch Full Analysis

Related Compounds

3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747
CID 172998921
CID 172998921
9-[2-butyl-1-(9H-fluoren-1-yl)-1H-inden-4-yl]anthracene
CID 159876720
CID 172998837
CID 172998837
CID 87070147
CID 87070147
5-[4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-yl]-9,9-dimethyl-3-phenyl-10-propan-2-yl-9-silatricyclo[6.1.1.02,7]deca-1(10),2,4,6-tetraene
CID 173379613
4-(4-tert-butylphenyl)-1-[1-[4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-yl]propyl]-2-ethyl-1H-indene
CID 173239126
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene
CID 172856596
CID 172998932
CID 172998932
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
CID 151934582
1-[1-[2-(4-naphthalen-1-yl-2-propyl-1H-inden-1-yl)propan-2-yl]-2-propyl-1H-inden-4-yl]naphthalene
CID 139962865

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene (CID 157279326) is 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene is CCCC1=Cc2c(-c3ccccc3)cccc2C1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C)cc1-2.
What is the InChIKey of 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene?
The InChIKey is GSXFOCJUIFVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42/c1-8-13-27-21-33-30(25-14-10-9-11-15-25)16-12-17-31(33)37(27)36-24-29(39(5,6)7)23-35-32-22-28(38(2,3)4)19-18-26(32)20-34(35)36/h9-12,14-19,21-24,37H,8,13,20H2,1-7H3.
What are the key properties of 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene?
3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene has a molecular weight of 510.77 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene is sourced from PubChem (CID 157279326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).