2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C42H52 — CID 162277050

IUPAC2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESC=CCCCC1CCC(C(CC2C3C=C(C)C=CC3C3C=CC(C(C)(C)C)=CC32)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H52/c1-6-7-10-15-31-21-22-35(27-31)42(32-16-11-8-12-17-32,33-18-13-9-14-19-33)29-40-38-26-30(2)20-24-36(38)37-25-23-34(28-39(37)40)41(3,4)5/h6,8-9,11-14,16-20,23-26,28,31,35-40H,1,7,10,15,21-22,27,29H2,2-5H3
InChIKeyQTSPFSVMKQGCLJ-UHFFFAOYSA-N
MW556.88 g/mol
LogP11.29
Rot. Bonds9

About 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 162277050) has the molecular formula C42H52 and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID162277050
Molecular FormulaC42H52
Molecular Weight556.88 g/mol
Exact Mass556.41
IUPAC Name2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESC=CCCCC1CCC(C(CC2C3C=C(C)C=CC3C3C=CC(C(C)(C)C)=CC32)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H52/c1-6-7-10-15-31-21-22-35(27-31)42(32-16-11-8-12-17-32,33-18-13-9-14-19-33)29-40-38-26-30(2)20-24-36(38)37-25-23-34(28-39(37)40)41(3,4)5/h6,8-9,11-14,16-20,23-26,28,31,35-40H,1,7,10,15,21-22,27,29H2,2-5H3
InChIKeyQTSPFSVMKQGCLJ-UHFFFAOYSA-N
XLogP11.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 162277050) is 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is C=CCCCC1CCC(C(CC2C3C=C(C)C=CC3C3C=CC(C(C)(C)C)=CC32)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is QTSPFSVMKQGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52/c1-6-7-10-15-31-21-22-35(27-31)42(32-16-11-8-12-17-32,33-18-13-9-14-19-33)29-40-38-26-30(2)20-24-36(38)37-25-23-34(28-39(37)40)41(3,4)5/h6,8-9,11-14,16-20,23-26,28,31,35-40H,1,7,10,15,21-22,27,29H2,2-5H3.
What are the key properties of 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 556.88 g/mol, XLogP of 11.29, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 162277050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).