5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene

C30H42 — CID 87703601

IUPAC5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene
SMILESCC(C)C1=Cc2c(ccc(C(C)(C)C)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C30H42/c1-19(2)21-14-20-12-13-26(30(9,10)11)27(25(20)17-21)22-15-23(28(3,4)5)18-24(16-22)29(6,7)8/h12-13,15-19H,14H2,1-11H3
InChIKeyPCDBVMYRJVETHO-UHFFFAOYSA-N
MW402.67 g/mol
LogP8.84
Rot. Bonds2

About 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene

5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene (PubChem CID 87703601) has the molecular formula C30H42 and a molecular weight of 402.67 g/mol. Its IUPAC name is 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene.

Molecular Properties

Compound Name5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene
PubChem CID87703601
Molecular FormulaC30H42
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene
SMILESCC(C)C1=Cc2c(ccc(C(C)(C)C)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C30H42/c1-19(2)21-14-20-12-13-26(30(9,10)11)27(25(20)17-21)22-15-23(28(3,4)5)18-24(16-22)29(6,7)8/h12-13,15-19H,14H2,1-11H3
InChIKeyPCDBVMYRJVETHO-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene?
The IUPAC name of 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene (CID 87703601) is 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene.
What is the SMILES notation for 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene?
The canonical SMILES for 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene is CC(C)C1=Cc2c(ccc(C(C)(C)C)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.
What is the InChIKey of 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene?
The InChIKey is PCDBVMYRJVETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42/c1-19(2)21-14-20-12-13-26(30(9,10)11)27(25(20)17-21)22-15-23(28(3,4)5)18-24(16-22)29(6,7)8/h12-13,15-19H,14H2,1-11H3.
What are the key properties of 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene?
5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene has a molecular weight of 402.67 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(3,5-ditert-butylphenyl)-2-propan-2-yl-1H-indene is sourced from PubChem (CID 87703601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).