3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane

C45H70 — CID 162289561

IUPAC3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane
SMILESCC1CC(C(C)(C)C)CC1[C@@H](c1ccc(C(C)(C)C)cc1)C1C2C=CC(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C=CC21.CCC
InChIInChI=1S/C42H62.C3H8/c1-26-22-31(42(11,12)13)25-34(26)37(27-14-16-28(17-15-27)39(2,3)4)38-32-20-18-29(40(5,6)7)23-35(32)36-24-30(41(8,9)10)19-21-33(36)38;1-3-2/h14-21,23-24,26,31-38H,22,25H2,1-13H3;3H2,1-2H3/t26?,31?,32?,33?,34?,35?,36?,37-,38?;/m1./s1
InChIKeyMWGHDWCIVWWWCQ-KGNMBUMHSA-N
MW611.06 g/mol
LogP13.37
Rot. Bonds3

About 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane

3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane (PubChem CID 162289561) has the molecular formula C45H70 and a molecular weight of 611.06 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane
PubChem CID162289561
Molecular FormulaC45H70
Molecular Weight611.06 g/mol
Exact Mass610.55
IUPAC Name3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane
SMILESCC1CC(C(C)(C)C)CC1[C@@H](c1ccc(C(C)(C)C)cc1)C1C2C=CC(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C=CC21.CCC
InChIInChI=1S/C42H62.C3H8/c1-26-22-31(42(11,12)13)25-34(26)37(27-14-16-28(17-15-27)39(2,3)4)38-32-20-18-29(40(5,6)7)23-35(32)36-24-30(41(8,9)10)19-21-33(36)38;1-3-2/h14-21,23-24,26,31-38H,22,25H2,1-13H3;3H2,1-2H3/t26?,31?,32?,33?,34?,35?,36?,37-,38?;/m1./s1
InChIKeyMWGHDWCIVWWWCQ-KGNMBUMHSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.06
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane?
The IUPAC name of 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane (CID 162289561) is 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane.
What is the SMILES notation for 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane?
The canonical SMILES for 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane is CC1CC(C(C)(C)C)CC1[C@@H](c1ccc(C(C)(C)C)cc1)C1C2C=CC(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C=CC21.CCC.
What is the InChIKey of 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane?
The InChIKey is MWGHDWCIVWWWCQ-KGNMBUMHSA-N. The full InChI is InChI=1S/C42H62.C3H8/c1-26-22-31(42(11,12)13)25-34(26)37(27-14-16-28(17-15-27)39(2,3)4)38-32-20-18-29(40(5,6)7)23-35(32)36-24-30(41(8,9)10)19-21-33(36)38;1-3-2/h14-21,23-24,26,31-38H,22,25H2,1-13H3;3H2,1-2H3/t26?,31?,32?,33?,34?,35?,36?,37-,38?;/m1./s1.
What are the key properties of 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane?
3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane has a molecular weight of 611.06 g/mol, XLogP of 13.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane is sourced from PubChem (CID 162289561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).