4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene

C30H42 — CID 87702811

IUPAC4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene
SMILESCCCc1ccc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(CC(C)C)C2
InChIInChI=1S/C30H42/c1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9/h12-13,16-20H,10-11,14-15H2,1-9H3
InChIKeyYPDRTYSFUZLCEE-UHFFFAOYSA-N
MW402.67 g/mol
LogP8.89
Rot. Bonds5

About 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene

4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene (PubChem CID 87702811) has the molecular formula C30H42 and a molecular weight of 402.67 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene
PubChem CID87702811
Molecular FormulaC30H42
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene
SMILESCCCc1ccc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(CC(C)C)C2
InChIInChI=1S/C30H42/c1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9/h12-13,16-20H,10-11,14-15H2,1-9H3
InChIKeyYPDRTYSFUZLCEE-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene (CID 87702811) is 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene is CCCc1ccc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(CC(C)C)C2.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene?
The InChIKey is YPDRTYSFUZLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42/c1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9/h12-13,16-20H,10-11,14-15H2,1-9H3.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene?
4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene has a molecular weight of 402.67 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-propyl-1H-indene is sourced from PubChem (CID 87702811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).